LAMMPS (7 Jan 2022)
using 1 OpenMP thread(s) per MPI task
log 2.1_Initialize.out
#-------------------------------------------------------------------------------
# Stage 2.1: Initialize LAMMPS run for 3-d periodic
#-------------------------------------------------------------------------------
units real
boundary p p p
atom_style full
pair_style lj/class2/coul/long 12
pair_modify mix sixthpower
pair_modify tail yes
bond_style class2
angle_style class2
dihedral_style class2
improper_style class2
special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0
box tilt large
read_data structure.dat
Reading data file ...
orthogonal box = (0 0 0) to (32.7352 32.7352 87.684872)
2 by 2 by 4 MPI processor grid
reading atoms ...
9188 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning impropers ...
4 = max impropers/atom
reading bonds ...
5748 bonds
reading angles ...
2998 angles
reading impropers ...
124 impropers
Finding 1-2 1-3 1-4 neighbors ...
special bond factors lj: 0 0 1
special bond factors coul: 0 0 1
4 = max # of 1-2 neighbors
3 = max # of 1-3 neighbors
4 = max # of special neighbors
special bonds CPU = 0.001 seconds
read_data CPU = 0.061 seconds
include parameters.dat
bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o-
bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o*
angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S-
angle_coeff 2 103.7 49.84 -11.6 -8 # h* o* h*
dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx
improper_coeff 1 0 0 # * s_ * *
angle_coeff 1 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h*
angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 ba 22.35 22.35 0.97 0.97 # h* o* h*
dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx
dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx
dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx
dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx
dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx
improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * *
pair_coeff 1 1 0.05899 5.1728 # Cl -
pair_coeff 2 2 0 1.098 # hw -
pair_coeff 3 3 0.4691 3.292 # K+ -
pair_coeff 4 4 0.3727 1.635 # Li+ -
pair_coeff 5 5 0.2951 2.3959 # mg+ -
pair_coeff 6 6 0.3828 2.494 # Na+ -
pair_coeff 7 7 0.148 3.7824 # o* -
pair_coeff 8 8 0.1436 3.6173 # o1S- -
pair_coeff 9 9 0.24 4.08 # s4o- -
neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes
kspace_style pppm 0.00001
variable R equal 0.00198722
variable sysvol equal vol
variable sysmass equal mass(all)/6.0221367e+23
variable sysdensity equal v_sysmass/v_sysvol/1.0e-24
variable coulomb equal ecoul+elong
variable etotal equal etotal
variable pe equal pe
variable ke equal ke
variable evdwl equal evdwl
variable epair equal epair
variable ebond equal ebond
variable eangle equal eangle
variable edihed equal edihed
variable eimp equal eimp
variable lx equal lx
variable ly equal ly
variable lz equal lz
variable Nthermo equal 0
variable cella equal lx
variable cellb equal sqrt(ly*ly+xy*xy)
variable cellc equal sqrt(lz*lz+xz*xz+yz*yz)
variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc))
variable cellbeta equal acos(xz/v_cellc)
variable cellgamma equal acos(xy/v_cellb)
variable p equal press
variable pxx equal pxx
variable pyy equal pyy
variable pzz equal pzz
variable pyz equal pyz
variable pxz equal pxz
variable pxy equal pxy
variable sxx equal -pxx
variable syy equal -pyy
variable szz equal -pzz
variable syz equal -pyz
variable sxz equal -pxz
variable sxy equal -pxy
variable fmax equal fmax
variable fnorm equal fnorm
variable time equal step*dt+0.000001
variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz)
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo_modify flush yes
#
# Set up the fixed and movable groups
#
group movable union all
9188 atoms in group movable
group fixed subtract all movable
0 atoms in group fixed
compute sum_f1 movable reduce sum fx fy fz
variable sum_fx equal c_sum_f1[1]
variable sum_fy equal c_sum_f1[2]
variable sum_fz equal c_sum_f1[3]
#
# Subsets
#
group subset_Li id 1 2 3 4 5 6 7
7 atoms in group subset_Li
group subset_Na id 8 9 10 11 12 13 14 15 16 17
10 atoms in group subset_Na
group subset_Na id 18 19 20 21 22 23 24 25 26 27
20 atoms in group subset_Na
group subset_Na id 28 29 30 31 32 33 34 35 36 37
30 atoms in group subset_Na
group subset_Na id 38 39 40 41 42 43 44 45 46 47
40 atoms in group subset_Na
group subset_Na id 48 49 50 51 52 53 54 55 56 57
50 atoms in group subset_Na
group subset_Na id 58 59 60 61 62 63
56 atoms in group subset_Na
group subset_K id 64 65 66 67 68 69 70 71 72 73
10 atoms in group subset_K
group subset_K id 74 75 76 77 78 79 80 81 82 83
20 atoms in group subset_K
group subset_K id 84 85 86 87 88 89 90 91 92 93
30 atoms in group subset_K
group subset_K id 94 95 96 97 98 99 100 101 102 103
40 atoms in group subset_K
group subset_Mg id 104 105 106 107 108 109 110 111 112 113
10 atoms in group subset_Mg
group subset_Mg id 114 115 116 117 118 119 120 121 122 123
20 atoms in group subset_Mg
group subset_Mg id 124 125 126 127 128 129 130 131 132 133
30 atoms in group subset_Mg
group subset_Mg id 134 135 136 137 138 139 140 141 142 143
40 atoms in group subset_Mg
group subset_Mg id 144 145 146 147 148 149 150 151 152 153
50 atoms in group subset_Mg
group subset_Mg id 154 155 156 157 158 159 160 161 162 163
60 atoms in group subset_Mg
group subset_Mg id 164 165 166 167 168 169 170 171 172 173
70 atoms in group subset_Mg
group subset_Mg id 174 175 176 177 178 179 180 181 182 183
80 atoms in group subset_Mg
group subset_Mg id 184 185 186 187 188 189 190 191 192 193
90 atoms in group subset_Mg
group subset_Mg id 194 195 196 197 198 199 200 201 202 203
100 atoms in group subset_Mg
group subset_Mg id 204 205 206 207 208 209 210 211 212 213
110 atoms in group subset_Mg
group subset_Mg id 214 215 216 217 218 219 220 221 222 223
120 atoms in group subset_Mg
group subset_Mg id 224 225 226 227 228 229 230 231 232 233
130 atoms in group subset_Mg
group subset_Mg id 234 235 236 237 238 239 240 241 242 243
140 atoms in group subset_Mg
group subset_Mg id 244 245 246 247 248 249 250 251 252 253
150 atoms in group subset_Mg
group subset_Mg id 254
151 atoms in group subset_Mg
group subset_Cl id 255 256 257 258 259 260 261 262 263 264
10 atoms in group subset_Cl
group subset_Cl id 265 266 267 268 269 270 271 272 273 274
20 atoms in group subset_Cl
group subset_Cl id 275 276 277 278 279 280 281 282 283 284
30 atoms in group subset_Cl
group subset_Cl id 285 286 287 288 289 290 291 292 293 294
40 atoms in group subset_Cl
group subset_Cl id 295 296 297 298 299 300 301 302 303 304
50 atoms in group subset_Cl
group subset_Cl id 305 306 307 308 309 310 311 312 313 314
60 atoms in group subset_Cl
group subset_Cl id 315 316 317 318 319 320 321 322 323 324
70 atoms in group subset_Cl
group subset_Cl id 325 326 327 328 329 330 331 332 333 334
80 atoms in group subset_Cl
group subset_Cl id 335 336 337 338 339 340 341 342 343 344
90 atoms in group subset_Cl
group subset_Cl id 345 346 347 348 349 350 351 352 353 354
100 atoms in group subset_Cl
group subset_Cl id 355 356 357 358 359 360 361 362 363 364
110 atoms in group subset_Cl
group subset_Cl id 365 366 367 368 369 370 371 372 373 374
120 atoms in group subset_Cl
group subset_Cl id 375 376 377 378 379 380 381 382 383 384
130 atoms in group subset_Cl
group subset_Cl id 385 386 387 388 389 390 391 392 393 394
140 atoms in group subset_Cl
group subset_Cl id 395 396 397 398 399 400 401 402 403 404
150 atoms in group subset_Cl
group subset_Cl id 405 406 407 408 409 410 411 412 413 414
160 atoms in group subset_Cl
group subset_Cl id 415 416 417 418 419 420 421 422 423 424
170 atoms in group subset_Cl
group subset_Cl id 425 426 427 428 429 430 431 432 433 434
180 atoms in group subset_Cl
group subset_Cl id 435 436 437 438 439 440 441 442 443 444
190 atoms in group subset_Cl
group subset_Cl id 445 446 447 448 449 450 451 452 453 454
200 atoms in group subset_Cl
group subset_Cl id 455 456 457 458 459 460 461 462 463 464
210 atoms in group subset_Cl
group subset_Cl id 465 466 467 468 469 470 471 472 473 474
220 atoms in group subset_Cl
group subset_Cl id 475 476 477 478 479 480 481 482 483 484
230 atoms in group subset_Cl
group subset_Cl id 485 486 487 488 489 490 491 492 493 494
240 atoms in group subset_Cl
group subset_Cl id 495 496 497 498 499 500 501 502 503 504
250 atoms in group subset_Cl
group subset_Cl id 505 506 507 508 509 510 511 512 513 514
260 atoms in group subset_Cl
group subset_Cl id 515 516 517 518 519 520 521 522 523 524
270 atoms in group subset_Cl
group subset_Cl id 525 526 527 528 529 530 531 532 533 534
280 atoms in group subset_Cl
group subset_Cl id 535 536 537 538 539 540 541 542 543 544
290 atoms in group subset_Cl
group subset_Cl id 545 546 547 548 549 550 551 552 553 554
300 atoms in group subset_Cl
group subset_Cl id 555 556 557 558 559 560 561 562 563 564
310 atoms in group subset_Cl
group subset_Cl id 565 566 567 568 569 570 571 572 573 574
320 atoms in group subset_Cl
group subset_Cl id 575 576 577 578 579 580 581 582 583 584
330 atoms in group subset_Cl
group subset_Cl id 585 586 587 588 589 590 591 592 593 594
340 atoms in group subset_Cl
group subset_Cl id 595 596 597
343 atoms in group subset_Cl
group subset_O(SO4) id 599 600 601 602 604 605 606 607 609 610
10 atoms in group subset_O(SO4)
group subset_O(SO4) id 611 612 614 615 616 617 619 620 621 622
20 atoms in group subset_O(SO4)
group subset_O(SO4) id 624 625 626 627 629 630 631 632 634 635
30 atoms in group subset_O(SO4)
group subset_O(SO4) id 636 637 639 640 641 642 644 645 646 647
40 atoms in group subset_O(SO4)
group subset_O(SO4) id 649 650 651 652 654 655 656 657 659 660
50 atoms in group subset_O(SO4)
group subset_O(SO4) id 661 662 664 665 666 667 669 670 671 672
60 atoms in group subset_O(SO4)
group subset_O(SO4) id 674 675 676 677 679 680 681 682 684 685
70 atoms in group subset_O(SO4)
group subset_O(SO4) id 686 687 689 690 691 692 694 695 696 697
80 atoms in group subset_O(SO4)
group subset_O(SO4) id 699 700 701 702 704 705 706 707 709 710
90 atoms in group subset_O(SO4)
group subset_O(SO4) id 711 712 714 715 716 717 719 720 721 722
100 atoms in group subset_O(SO4)
group subset_O(SO4) id 724 725 726 727 729 730 731 732 734 735
110 atoms in group subset_O(SO4)
group subset_O(SO4) id 736 737 739 740 741 742 744 745 746 747
120 atoms in group subset_O(SO4)
group subset_O(SO4) id 749 750 751 752
124 atoms in group subset_O(SO4)
group subset_S(SO4) id 598 603 608 613 618 623 628 633 638 643
10 atoms in group subset_S(SO4)
group subset_S(SO4) id 648 653 658 663 668 673 678 683 688 693
20 atoms in group subset_S(SO4)
group subset_S(SO4) id 698 703 708 713 718 723 728 733 738 743
30 atoms in group subset_S(SO4)
group subset_S(SO4) id 748
31 atoms in group subset_S(SO4)
group subset_O(H2O) id 753 756 759 762 765 768 771 774 777 780
10 atoms in group subset_O(H2O)
group subset_O(H2O) id 783 786 789 792 795 798 801 804 807 810
20 atoms in group subset_O(H2O)
group subset_O(H2O) id 813 816 819 822 825 828 831 834 837 840
30 atoms in group subset_O(H2O)
group subset_O(H2O) id 843 846 849 852 855 858 861 864 867 870
40 atoms in group subset_O(H2O)
group subset_O(H2O) id 873 876 879 882 885 888 891 894 897 900
50 atoms in group subset_O(H2O)
group subset_O(H2O) id 903 906 909 912 915 918 921 924 927 930
60 atoms in group subset_O(H2O)
group subset_O(H2O) id 933 936 939 942 945 948 951 954 957 960
70 atoms in group subset_O(H2O)
group subset_O(H2O) id 963 966 969 972 975 978 981 984 987 990
80 atoms in group subset_O(H2O)
group subset_O(H2O) id 993 996 999 1002 1005 1008 1011 1014 1017 1020
90 atoms in group subset_O(H2O)
group subset_O(H2O) id 1023 1026 1029 1032 1035 1038 1041 1044 1047 1050
100 atoms in group subset_O(H2O)
group subset_O(H2O) id 1053 1056 1059 1062 1065 1068 1071 1074 1077 1080
110 atoms in group subset_O(H2O)
group subset_O(H2O) id 1083 1086 1089 1092 1095 1098 1101 1104 1107 1110
120 atoms in group subset_O(H2O)
group subset_O(H2O) id 1113 1116 1119 1122 1125 1128 1131 1134 1137 1140
130 atoms in group subset_O(H2O)
group subset_O(H2O) id 1143 1146 1149 1152 1155 1158 1161 1164 1167 1170
140 atoms in group subset_O(H2O)
group subset_O(H2O) id 1173 1176 1179 1182 1185 1188 1191 1194 1197 1200
150 atoms in group subset_O(H2O)
group subset_O(H2O) id 1203 1206 1209 1212 1215 1218 1221 1224 1227 1230
160 atoms in group subset_O(H2O)
group subset_O(H2O) id 1233 1236 1239 1242 1245 1248 1251 1254 1257 1260
170 atoms in group subset_O(H2O)
group subset_O(H2O) id 1263 1266 1269 1272 1275 1278 1281 1284 1287 1290
180 atoms in group subset_O(H2O)
group subset_O(H2O) id 1293 1296 1299 1302 1305 1308 1311 1314 1317 1320
190 atoms in group subset_O(H2O)
group subset_O(H2O) id 1323 1326 1329 1332 1335 1338 1341 1344 1347 1350
200 atoms in group subset_O(H2O)
group subset_O(H2O) id 1353 1356 1359 1362 1365 1368 1371 1374 1377 1380
210 atoms in group subset_O(H2O)
group subset_O(H2O) id 1383 1386 1389 1392 1395 1398 1401 1404 1407 1410
220 atoms in group subset_O(H2O)
group subset_O(H2O) id 1413 1416 1419 1422 1425 1428 1431 1434 1437 1440
230 atoms in group subset_O(H2O)
group subset_O(H2O) id 1443 1446 1449 1452 1455 1458 1461 1464 1467 1470
240 atoms in group subset_O(H2O)
group subset_O(H2O) id 1473 1476 1479 1482 1485 1488 1491 1494 1497 1500
250 atoms in group subset_O(H2O)
group subset_O(H2O) id 1503 1506 1509 1512 1515 1518 1521 1524 1527 1530
260 atoms in group subset_O(H2O)
group subset_O(H2O) id 1533 1536 1539 1542 1545 1548 1551 1554 1557 1560
270 atoms in group subset_O(H2O)
group subset_O(H2O) id 1563 1566 1569 1572 1575 1578 1581 1584 1587 1590
280 atoms in group subset_O(H2O)
group subset_O(H2O) id 1593 1596 1599 1602 1605 1608 1611 1614 1617 1620
290 atoms in group subset_O(H2O)
group subset_O(H2O) id 1623 1626 1629 1632 1635 1638 1641 1644 1647 1650
300 atoms in group subset_O(H2O)
group subset_O(H2O) id 1653 1656 1659 1662 1665 1668 1671 1674 1677 1680
310 atoms in group subset_O(H2O)
group subset_O(H2O) id 1683 1686 1689 1692 1695 1698 1701 1704 1707 1710
320 atoms in group subset_O(H2O)
group subset_O(H2O) id 1713 1716 1719 1722 1725 1728 1731 1734 1737 1740
330 atoms in group subset_O(H2O)
group subset_O(H2O) id 1743 1746 1749 1752 1755 1758 1761 1764 1767 1770
340 atoms in group subset_O(H2O)
group subset_O(H2O) id 1773 1776 1779 1782 1785 1788 1791 1794 1797 1800
350 atoms in group subset_O(H2O)
group subset_O(H2O) id 1803 1806 1809 1812 1815 1818 1821 1824 1827 1830
360 atoms in group subset_O(H2O)
group subset_O(H2O) id 1833 1836 1839 1842 1845 1848 1851 1854 1857 1860
370 atoms in group subset_O(H2O)
group subset_O(H2O) id 1863 1866 1869 1872 1875 1878 1881 1884 1887 1890
380 atoms in group subset_O(H2O)
group subset_O(H2O) id 1893 1896 1899 1902 1905 1908 1911 1914 1917 1920
390 atoms in group subset_O(H2O)
group subset_O(H2O) id 1923 1926 1929 1932 1935 1938 1941 1944 1947 1950
400 atoms in group subset_O(H2O)
group subset_O(H2O) id 1953 1956 1959 1962 1965 1968 1971 1974 1977 1980
410 atoms in group subset_O(H2O)
group subset_O(H2O) id 1983 1986 1989 1992 1995 1998 2001 2004 2007 2010
420 atoms in group subset_O(H2O)
group subset_O(H2O) id 2013 2016 2019 2022 2025 2028 2031 2034 2037 2040
430 atoms in group subset_O(H2O)
group subset_O(H2O) id 2043 2046 2049 2052 2055 2058 2061 2064 2067 2070
440 atoms in group subset_O(H2O)
group subset_O(H2O) id 2073 2076 2079 2082 2085 2088 2091 2094 2097 2100
450 atoms in group subset_O(H2O)
group subset_O(H2O) id 2103 2106 2109 2112 2115 2118 2121 2124 2127 2130
460 atoms in group subset_O(H2O)
group subset_O(H2O) id 2133 2136 2139 2142 2145 2148 2151 2154 2157 2160
470 atoms in group subset_O(H2O)
group subset_O(H2O) id 2163 2166 2169 2172 2175 2178 2181 2184 2187 2190
480 atoms in group subset_O(H2O)
group subset_O(H2O) id 2193 2196 2199 2202 2205 2208 2211 2214 2217 2220
490 atoms in group subset_O(H2O)
group subset_O(H2O) id 2223 2226 2229 2232 2235 2238 2241 2244 2247 2250
500 atoms in group subset_O(H2O)
group subset_O(H2O) id 2253 2256 2259 2262 2265 2268 2271 2274 2277 2280
510 atoms in group subset_O(H2O)
group subset_O(H2O) id 2283 2286 2289 2292 2295 2298 2301 2304 2307 2310
520 atoms in group subset_O(H2O)
group subset_O(H2O) id 2313 2316 2319 2322 2325 2328 2331 2334 2337 2340
530 atoms in group subset_O(H2O)
group subset_O(H2O) id 2343 2346 2349 2352 2355 2358 2361 2364 2367 2370
540 atoms in group subset_O(H2O)
group subset_O(H2O) id 2373 2376 2379 2382 2385 2388 2391 2394 2397 2400
550 atoms in group subset_O(H2O)
group subset_O(H2O) id 2403 2406 2409 2412 2415 2418 2421 2424 2427 2430
560 atoms in group subset_O(H2O)
group subset_O(H2O) id 2433 2436 2439 2442 2445 2448 2451 2454 2457 2460
570 atoms in group subset_O(H2O)
group subset_O(H2O) id 2463 2466 2469 2472 2475 2478 2481 2484 2487 2490
580 atoms in group subset_O(H2O)
group subset_O(H2O) id 2493 2496 2499 2502 2505 2508 2511 2514 2517 2520
590 atoms in group subset_O(H2O)
group subset_O(H2O) id 2523 2526 2529 2532 2535 2538 2541 2544 2547 2550
600 atoms in group subset_O(H2O)
group subset_O(H2O) id 2553 2556 2559 2562 2565 2568 2571 2574 2577 2580
610 atoms in group subset_O(H2O)
group subset_O(H2O) id 2583 2586 2589 2592 2595 2598 2601 2604 2607 2610
620 atoms in group subset_O(H2O)
group subset_O(H2O) id 2613 2616 2619 2622 2625 2628 2631 2634 2637 2640
630 atoms in group subset_O(H2O)
group subset_O(H2O) id 2643 2646 2649 2652 2655 2658 2661 2664 2667 2670
640 atoms in group subset_O(H2O)
group subset_O(H2O) id 2673 2676 2679 2682 2685 2688 2691 2694 2697 2700
650 atoms in group subset_O(H2O)
group subset_O(H2O) id 2703 2706 2709 2712 2715 2718 2721 2724 2727 2730
660 atoms in group subset_O(H2O)
group subset_O(H2O) id 2733 2736 2739 2742 2745 2748 2751 2754 2757 2760
670 atoms in group subset_O(H2O)
group subset_O(H2O) id 2763 2766 2769 2772 2775 2778 2781 2784 2787 2790
680 atoms in group subset_O(H2O)
group subset_O(H2O) id 2793 2796 2799 2802 2805 2808 2811 2814 2817 2820
690 atoms in group subset_O(H2O)
group subset_O(H2O) id 2823 2826 2829 2832 2835 2838 2841 2844 2847 2850
700 atoms in group subset_O(H2O)
group subset_O(H2O) id 2853 2856 2859 2862 2865 2868 2871 2874 2877 2880
710 atoms in group subset_O(H2O)
group subset_O(H2O) id 2883 2886 2889 2892 2895 2898 2901 2904 2907 2910
720 atoms in group subset_O(H2O)
group subset_O(H2O) id 2913 2916 2919 2922 2925 2928 2931 2934 2937 2940
730 atoms in group subset_O(H2O)
group subset_O(H2O) id 2943 2946 2949 2952 2955 2958 2961 2964 2967 2970
740 atoms in group subset_O(H2O)
group subset_O(H2O) id 2973 2976 2979 2982 2985 2988 2991 2994 2997 3000
750 atoms in group subset_O(H2O)
group subset_O(H2O) id 3003 3006 3009 3012 3015 3018 3021 3024 3027 3030
760 atoms in group subset_O(H2O)
group subset_O(H2O) id 3033 3036 3039 3042 3045 3048 3051 3054 3057 3060
770 atoms in group subset_O(H2O)
group subset_O(H2O) id 3063 3066 3069 3072 3075 3078 3081 3084 3087 3090
780 atoms in group subset_O(H2O)
group subset_O(H2O) id 3093 3096 3099 3102 3105 3108 3111 3114 3117 3120
790 atoms in group subset_O(H2O)
group subset_O(H2O) id 3123 3126 3129 3132 3135 3138 3141 3144 3147 3150
800 atoms in group subset_O(H2O)
group subset_O(H2O) id 3153 3156 3159 3162 3165 3168 3171 3174 3177 3180
810 atoms in group subset_O(H2O)
group subset_O(H2O) id 3183 3186 3189 3192 3195 3198 3201 3204 3207 3210
820 atoms in group subset_O(H2O)
group subset_O(H2O) id 3213 3216 3219 3222 3225 3228 3231 3234 3237 3240
830 atoms in group subset_O(H2O)
group subset_O(H2O) id 3243 3246 3249 3252 3255 3258 3261 3264 3267 3270
840 atoms in group subset_O(H2O)
group subset_O(H2O) id 3273 3276 3279 3282 3285 3288 3291 3294 3297 3300
850 atoms in group subset_O(H2O)
group subset_O(H2O) id 3303 3306 3309 3312 3315 3318 3321 3324 3327 3330
860 atoms in group subset_O(H2O)
group subset_O(H2O) id 3333 3336 3339 3342 3345 3348 3351 3354 3357 3360
870 atoms in group subset_O(H2O)
group subset_O(H2O) id 3363 3366 3369 3372 3375 3378 3381 3384 3387 3390
880 atoms in group subset_O(H2O)
group subset_O(H2O) id 3393 3396 3399 3402 3405 3408 3411 3414 3417 3420
890 atoms in group subset_O(H2O)
group subset_O(H2O) id 3423 3426 3429 3432 3435 3438 3441 3444 3447 3450
900 atoms in group subset_O(H2O)
group subset_O(H2O) id 3453 3456 3459 3462 3465 3468 3471 3474 3477 3480
910 atoms in group subset_O(H2O)
group subset_O(H2O) id 3483 3486 3489 3492 3495 3498 3501 3504 3507 3510
920 atoms in group subset_O(H2O)
group subset_O(H2O) id 3513 3516 3519 3522 3525 3528 3531 3534 3537 3540
930 atoms in group subset_O(H2O)
group subset_O(H2O) id 3543 3546 3549 3552 3555 3558 3561 3564 3567 3570
940 atoms in group subset_O(H2O)
group subset_O(H2O) id 3573 3576 3579 3582 3585 3588 3591 3594 3597 3600
950 atoms in group subset_O(H2O)
group subset_O(H2O) id 3603 3606 3609 3612 3615 3618 3621 3624 3627 3630
960 atoms in group subset_O(H2O)
group subset_O(H2O) id 3633 3636 3639 3642 3645 3648 3651 3654 3657 3660
970 atoms in group subset_O(H2O)
group subset_O(H2O) id 3663 3666 3669 3672 3675 3678 3681 3684 3687 3690
980 atoms in group subset_O(H2O)
group subset_O(H2O) id 3693 3696 3699 3702 3705 3708 3711 3714 3717 3720
990 atoms in group subset_O(H2O)
group subset_O(H2O) id 3723 3726 3729 3732 3735 3738 3741 3744 3747 3750
1000 atoms in group subset_O(H2O)
group subset_O(H2O) id 3753 3756 3759 3762 3765 3768 3771 3774 3777 3780
1010 atoms in group subset_O(H2O)
group subset_O(H2O) id 3783 3786 3789 3792 3795 3798 3801 3804 3807 3810
1020 atoms in group subset_O(H2O)
group subset_O(H2O) id 3813 3816 3819 3822 3825 3828 3831 3834 3837 3840
1030 atoms in group subset_O(H2O)
group subset_O(H2O) id 3843 3846 3849 3852 3855 3858 3861 3864 3867 3870
1040 atoms in group subset_O(H2O)
group subset_O(H2O) id 3873 3876 3879 3882 3885 3888 3891 3894 3897 3900
1050 atoms in group subset_O(H2O)
group subset_O(H2O) id 3903 3906 3909 3912 3915 3918 3921 3924 3927 3930
1060 atoms in group subset_O(H2O)
group subset_O(H2O) id 3933 3936 3939 3942 3945 3948 3951 3954 3957 3960
1070 atoms in group subset_O(H2O)
group subset_O(H2O) id 3963 3966 3969 3972 3975 3978 3981 3984 3987 3990
1080 atoms in group subset_O(H2O)
group subset_O(H2O) id 3993 3996 3999 4002 4005 4008 4011 4014 4017 4020
1090 atoms in group subset_O(H2O)
group subset_O(H2O) id 4023 4026 4029 4032 4035 4038 4041 4044 4047 4050
1100 atoms in group subset_O(H2O)
group subset_O(H2O) id 4053 4056 4059 4062 4065 4068 4071 4074 4077 4080
1110 atoms in group subset_O(H2O)
group subset_O(H2O) id 4083 4086 4089 4092 4095 4098 4101 4104 4107 4110
1120 atoms in group subset_O(H2O)
group subset_O(H2O) id 4113 4116 4119 4122 4125 4128 4131 4134 4137 4140
1130 atoms in group subset_O(H2O)
group subset_O(H2O) id 4143 4146 4149 4152 4155 4158 4161 4164 4167 4170
1140 atoms in group subset_O(H2O)
group subset_O(H2O) id 4173 4176 4179 4182 4185 4188 4191 4194 4197 4200
1150 atoms in group subset_O(H2O)
group subset_O(H2O) id 4203 4206 4209 4212 4215 4218 4221 4224 4227 4230
1160 atoms in group subset_O(H2O)
group subset_O(H2O) id 4233 4236 4239 4242 4245 4248 4251 4254 4257 4260
1170 atoms in group subset_O(H2O)
group subset_O(H2O) id 4263 4266 4269 4272 4275 4278 4281 4284 4287 4290
1180 atoms in group subset_O(H2O)
group subset_O(H2O) id 4293 4296 4299 4302 4305 4308 4311 4314 4317 4320
1190 atoms in group subset_O(H2O)
group subset_O(H2O) id 4323 4326 4329 4332 4335 4338 4341 4344 4347 4350
1200 atoms in group subset_O(H2O)
group subset_O(H2O) id 4353 4356 4359 4362 4365 4368 4371 4374 4377 4380
1210 atoms in group subset_O(H2O)
group subset_O(H2O) id 4383 4386 4389 4392 4395 4398 4401 4404 4407 4410
1220 atoms in group subset_O(H2O)
group subset_O(H2O) id 4413 4416 4419 4422 4425 4428 4431 4434 4437 4440
1230 atoms in group subset_O(H2O)
group subset_O(H2O) id 4443 4446 4449 4452 4455 4458 4461 4464 4467 4470
1240 atoms in group subset_O(H2O)
group subset_O(H2O) id 4473 4476 4479 4482 4485 4488 4491 4494 4497 4500
1250 atoms in group subset_O(H2O)
group subset_O(H2O) id 4503 4506 4509 4512 4515 4518 4521 4524 4527 4530
1260 atoms in group subset_O(H2O)
group subset_O(H2O) id 4533 4536 4539 4542 4545 4548 4551 4554 4557 4560
1270 atoms in group subset_O(H2O)
group subset_O(H2O) id 4563 4566 4569 4572 4575 4578 4581 4584 4587 4590
1280 atoms in group subset_O(H2O)
group subset_O(H2O) id 4593 4596 4599 4602 4605 4608 4611 4614 4617 4620
1290 atoms in group subset_O(H2O)
group subset_O(H2O) id 4623 4626 4629 4632 4635 4638 4641 4644 4647 4650
1300 atoms in group subset_O(H2O)
group subset_O(H2O) id 4653 4656 4659 4662 4665 4668 4671 4674 4677 4680
1310 atoms in group subset_O(H2O)
group subset_O(H2O) id 4683 4686 4689 4692 4695 4698 4701 4704 4707 4710
1320 atoms in group subset_O(H2O)
group subset_O(H2O) id 4713 4716 4719 4722 4725 4728 4731 4734 4737 4740
1330 atoms in group subset_O(H2O)
group subset_O(H2O) id 4743 4746 4749 4752 4755 4758 4761 4764 4767 4770
1340 atoms in group subset_O(H2O)
group subset_O(H2O) id 4773 4776 4779 4782 4785 4788 4791 4794 4797 4800
1350 atoms in group subset_O(H2O)
group subset_O(H2O) id 4803 4806 4809 4812 4815 4818 4821 4824 4827 4830
1360 atoms in group subset_O(H2O)
group subset_O(H2O) id 4833 4836 4839 4842 4845 4848 4851 4854 4857 4860
1370 atoms in group subset_O(H2O)
group subset_O(H2O) id 4863 4866 4869 4872 4875 4878 4881 4884 4887 4890
1380 atoms in group subset_O(H2O)
group subset_O(H2O) id 4893 4896 4899 4902 4905 4908 4911 4914 4917 4920
1390 atoms in group subset_O(H2O)
group subset_O(H2O) id 4923 4926 4929 4932 4935 4938 4941 4944 4947 4950
1400 atoms in group subset_O(H2O)
group subset_O(H2O) id 4953 4956 4959 4962 4965 4968 4971 4974 4977 4980
1410 atoms in group subset_O(H2O)
group subset_O(H2O) id 4983 4986 4989 4992 4995 4998 5001 5004 5007 5010
1420 atoms in group subset_O(H2O)
group subset_O(H2O) id 5013 5016 5019 5022 5025 5028 5031 5034 5037 5040
1430 atoms in group subset_O(H2O)
group subset_O(H2O) id 5043 5046 5049 5052 5055 5058 5061 5064 5067 5070
1440 atoms in group subset_O(H2O)
group subset_O(H2O) id 5073 5076 5079 5082 5085 5088 5091 5094 5097 5100
1450 atoms in group subset_O(H2O)
group subset_O(H2O) id 5103 5106 5109 5112 5115 5118 5121 5124 5127 5130
1460 atoms in group subset_O(H2O)
group subset_O(H2O) id 5133 5136 5139 5142 5145 5148 5151 5154 5157 5160
1470 atoms in group subset_O(H2O)
group subset_O(H2O) id 5163 5166 5169 5172 5175 5178 5181 5184 5187 5190
1480 atoms in group subset_O(H2O)
group subset_O(H2O) id 5193 5196 5199 5202 5205 5208 5211 5214 5217 5220
1490 atoms in group subset_O(H2O)
group subset_O(H2O) id 5223 5226 5229 5232 5235 5238 5241 5244 5247 5250
1500 atoms in group subset_O(H2O)
group subset_O(H2O) id 5253 5256 5259 5262 5265 5268 5271 5274 5277 5280
1510 atoms in group subset_O(H2O)
group subset_O(H2O) id 5283 5286 5289 5292 5295 5298 5301 5304 5307 5310
1520 atoms in group subset_O(H2O)
group subset_O(H2O) id 5313 5316 5319 5322 5325 5328 5331 5334 5337 5340
1530 atoms in group subset_O(H2O)
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1540 atoms in group subset_O(H2O)
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1550 atoms in group subset_O(H2O)
group subset_O(H2O) id 5403 5406 5409 5412 5415 5418 5421 5424 5427 5430
1560 atoms in group subset_O(H2O)
group subset_O(H2O) id 5433 5436 5439 5442 5445 5448 5451 5454 5457 5460
1570 atoms in group subset_O(H2O)
group subset_O(H2O) id 5463 5466 5469 5472 5475 5478 5481 5484 5487 5490
1580 atoms in group subset_O(H2O)
group subset_O(H2O) id 5493 5496 5499 5502 5505 5508 5511 5514 5517 5520
1590 atoms in group subset_O(H2O)
group subset_O(H2O) id 5523 5526 5529 5532 5535 5538 5541 5544 5547 5550
1600 atoms in group subset_O(H2O)
group subset_O(H2O) id 5553 5556 5559 5562 5565 5568 5571 5574 5577 5580
1610 atoms in group subset_O(H2O)
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1620 atoms in group subset_O(H2O)
group subset_O(H2O) id 5613 5616 5619 5622 5625 5628 5631 5634 5637 5640
1630 atoms in group subset_O(H2O)
group subset_O(H2O) id 5643 5646 5649 5652 5655 5658 5661 5664 5667 5670
1640 atoms in group subset_O(H2O)
group subset_O(H2O) id 5673 5676 5679 5682 5685 5688 5691 5694 5697 5700
1650 atoms in group subset_O(H2O)
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1660 atoms in group subset_O(H2O)
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1670 atoms in group subset_O(H2O)
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1680 atoms in group subset_O(H2O)
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1690 atoms in group subset_O(H2O)
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1700 atoms in group subset_O(H2O)
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1710 atoms in group subset_O(H2O)
group subset_O(H2O) id 5883 5886 5889 5892 5895 5898 5901 5904 5907 5910
1720 atoms in group subset_O(H2O)
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1730 atoms in group subset_O(H2O)
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1740 atoms in group subset_O(H2O)
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1750 atoms in group subset_O(H2O)
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1760 atoms in group subset_O(H2O)
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1770 atoms in group subset_O(H2O)
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1780 atoms in group subset_O(H2O)
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1790 atoms in group subset_O(H2O)
group subset_O(H2O) id 6123 6126 6129 6132 6135 6138 6141 6144 6147 6150
1800 atoms in group subset_O(H2O)
group subset_O(H2O) id 6153 6156 6159 6162 6165 6168 6171 6174 6177 6180
1810 atoms in group subset_O(H2O)
group subset_O(H2O) id 6183 6186 6189 6192 6195 6198 6201 6204 6207 6210
1820 atoms in group subset_O(H2O)
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1830 atoms in group subset_O(H2O)
group subset_O(H2O) id 6243 6246 6249 6252 6255 6258 6261 6264 6267 6270
1840 atoms in group subset_O(H2O)
group subset_O(H2O) id 6273 6276 6279 6282 6285 6288 6291 6294 6297 6300
1850 atoms in group subset_O(H2O)
group subset_O(H2O) id 6303 6306 6309 6312 6315 6318 6321 6324 6327 6330
1860 atoms in group subset_O(H2O)
group subset_O(H2O) id 6333 6336 6339 6342 6345 6348 6351 6354 6357 6360
1870 atoms in group subset_O(H2O)
group subset_O(H2O) id 6363 6366 6369 6372 6375 6378 6381 6384 6387 6390
1880 atoms in group subset_O(H2O)
group subset_O(H2O) id 6393 6396 6399 6402 6405 6408 6411 6414 6417 6420
1890 atoms in group subset_O(H2O)
group subset_O(H2O) id 6423 6426 6429 6432 6435 6438 6441 6444 6447 6450
1900 atoms in group subset_O(H2O)
group subset_O(H2O) id 6453 6456 6459 6462 6465 6468 6471 6474 6477 6480
1910 atoms in group subset_O(H2O)
group subset_O(H2O) id 6483 6486 6489 6492 6495 6498 6501 6504 6507 6510
1920 atoms in group subset_O(H2O)
group subset_O(H2O) id 6513 6516 6519 6522 6525 6528 6531 6534 6537 6540
1930 atoms in group subset_O(H2O)
group subset_O(H2O) id 6543 6546 6549 6552 6555 6558 6561 6564 6567 6570
1940 atoms in group subset_O(H2O)
group subset_O(H2O) id 6573 6576 6579 6582 6585 6588 6591 6594 6597 6600
1950 atoms in group subset_O(H2O)
group subset_O(H2O) id 6603 6606 6609 6612 6615 6618 6621 6624 6627 6630
1960 atoms in group subset_O(H2O)
group subset_O(H2O) id 6633 6636 6639 6642 6645 6648 6651 6654 6657 6660
1970 atoms in group subset_O(H2O)
group subset_O(H2O) id 6663 6666 6669 6672 6675 6678 6681 6684 6687 6690
1980 atoms in group subset_O(H2O)
group subset_O(H2O) id 6693 6696 6699 6702 6705 6708 6711 6714 6717 6720
1990 atoms in group subset_O(H2O)
group subset_O(H2O) id 6723 6726 6729 6732 6735 6738 6741 6744 6747 6750
2000 atoms in group subset_O(H2O)
group subset_O(H2O) id 6753 6756 6759 6762 6765 6768 6771 6774 6777 6780
2010 atoms in group subset_O(H2O)
group subset_O(H2O) id 6783 6786 6789 6792 6795 6798 6801 6804 6807 6810
2020 atoms in group subset_O(H2O)
group subset_O(H2O) id 6813 6816 6819 6822 6825 6828 6831 6834 6837 6840
2030 atoms in group subset_O(H2O)
group subset_O(H2O) id 6843 6846 6849 6852 6855 6858 6861 6864 6867 6870
2040 atoms in group subset_O(H2O)
group subset_O(H2O) id 6873 6876 6879 6882 6885 6888 6891 6894 6897 6900
2050 atoms in group subset_O(H2O)
group subset_O(H2O) id 6903 6906 6909 6912 6915 6918 6921 6924 6927 6930
2060 atoms in group subset_O(H2O)
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2070 atoms in group subset_O(H2O)
group subset_O(H2O) id 6963 6966 6969 6972 6975 6978 6981 6984 6987 6990
2080 atoms in group subset_O(H2O)
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2090 atoms in group subset_O(H2O)
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2100 atoms in group subset_O(H2O)
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2110 atoms in group subset_O(H2O)
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2120 atoms in group subset_O(H2O)
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2130 atoms in group subset_O(H2O)
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2140 atoms in group subset_O(H2O)
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2150 atoms in group subset_O(H2O)
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2160 atoms in group subset_O(H2O)
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2170 atoms in group subset_O(H2O)
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2180 atoms in group subset_O(H2O)
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2190 atoms in group subset_O(H2O)
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2200 atoms in group subset_O(H2O)
group subset_O(H2O) id 7353 7356 7359 7362 7365 7368 7371 7374 7377 7380
2210 atoms in group subset_O(H2O)
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2220 atoms in group subset_O(H2O)
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2230 atoms in group subset_O(H2O)
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2240 atoms in group subset_O(H2O)
group subset_O(H2O) id 7473 7476 7479 7482 7485 7488 7491 7494 7497 7500
2250 atoms in group subset_O(H2O)
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2260 atoms in group subset_O(H2O)
group subset_O(H2O) id 7533 7536 7539 7542 7545 7548 7551 7554 7557 7560
2270 atoms in group subset_O(H2O)
group subset_O(H2O) id 7563 7566 7569 7572 7575 7578 7581 7584 7587 7590
2280 atoms in group subset_O(H2O)
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2290 atoms in group subset_O(H2O)
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2300 atoms in group subset_O(H2O)
group subset_O(H2O) id 7653 7656 7659 7662 7665 7668 7671 7674 7677 7680
2310 atoms in group subset_O(H2O)
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2320 atoms in group subset_O(H2O)
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2330 atoms in group subset_O(H2O)
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2340 atoms in group subset_O(H2O)
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2350 atoms in group subset_O(H2O)
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2360 atoms in group subset_O(H2O)
group subset_O(H2O) id 7833 7836 7839 7842 7845 7848 7851 7854 7857 7860
2370 atoms in group subset_O(H2O)
group subset_O(H2O) id 7863 7866 7869 7872 7875 7878 7881 7884 7887 7890
2380 atoms in group subset_O(H2O)
group subset_O(H2O) id 7893 7896 7899 7902 7905 7908 7911 7914 7917 7920
2390 atoms in group subset_O(H2O)
group subset_O(H2O) id 7923 7926 7929 7932 7935 7938 7941 7944 7947 7950
2400 atoms in group subset_O(H2O)
group subset_O(H2O) id 7953 7956 7959 7962 7965 7968 7971 7974 7977 7980
2410 atoms in group subset_O(H2O)
group subset_O(H2O) id 7983 7986 7989 7992 7995 7998 8001 8004 8007 8010
2420 atoms in group subset_O(H2O)
group subset_O(H2O) id 8013 8016 8019 8022 8025 8028 8031 8034 8037 8040
2430 atoms in group subset_O(H2O)
group subset_O(H2O) id 8043 8046 8049 8052 8055 8058 8061 8064 8067 8070
2440 atoms in group subset_O(H2O)
group subset_O(H2O) id 8073 8076 8079 8082 8085 8088 8091 8094 8097 8100
2450 atoms in group subset_O(H2O)
group subset_O(H2O) id 8103 8106 8109 8112 8115 8118 8121 8124 8127 8130
2460 atoms in group subset_O(H2O)
group subset_O(H2O) id 8133 8136 8139 8142 8145 8148 8151 8154 8157 8160
2470 atoms in group subset_O(H2O)
group subset_O(H2O) id 8163 8166 8169 8172 8175 8178 8181 8184 8187 8190
2480 atoms in group subset_O(H2O)
group subset_O(H2O) id 8193 8196 8199 8202 8205 8208 8211 8214 8217 8220
2490 atoms in group subset_O(H2O)
group subset_O(H2O) id 8223 8226 8229 8232 8235 8238 8241 8244 8247 8250
2500 atoms in group subset_O(H2O)
group subset_O(H2O) id 8253 8256 8259 8262 8265 8268 8271 8274 8277 8280
2510 atoms in group subset_O(H2O)
group subset_O(H2O) id 8283 8286 8289 8292 8295 8298 8301 8304 8307 8310
2520 atoms in group subset_O(H2O)
group subset_O(H2O) id 8313 8316 8319 8322 8325 8328 8331 8334 8337 8340
2530 atoms in group subset_O(H2O)
group subset_O(H2O) id 8343 8346 8349 8352 8355 8358 8361 8364 8367 8370
2540 atoms in group subset_O(H2O)
group subset_O(H2O) id 8373 8376 8379 8382 8385 8388 8391 8394 8397 8400
2550 atoms in group subset_O(H2O)
group subset_O(H2O) id 8403 8406 8409 8412 8415 8418 8421 8424 8427 8430
2560 atoms in group subset_O(H2O)
group subset_O(H2O) id 8433 8436 8439 8442 8445 8448 8451 8454 8457 8460
2570 atoms in group subset_O(H2O)
group subset_O(H2O) id 8463 8466 8469 8472 8475 8478 8481 8484 8487 8490
2580 atoms in group subset_O(H2O)
group subset_O(H2O) id 8493 8496 8499 8502 8505 8508 8511 8514 8517 8520
2590 atoms in group subset_O(H2O)
group subset_O(H2O) id 8523 8526 8529 8532 8535 8538 8541 8544 8547 8550
2600 atoms in group subset_O(H2O)
group subset_O(H2O) id 8553 8556 8559 8562 8565 8568 8571 8574 8577 8580
2610 atoms in group subset_O(H2O)
group subset_O(H2O) id 8583 8586 8589 8592 8595 8598 8601 8604 8607 8610
2620 atoms in group subset_O(H2O)
group subset_O(H2O) id 8613 8616 8619 8622 8625 8628 8631 8634 8637 8640
2630 atoms in group subset_O(H2O)
group subset_O(H2O) id 8643 8646 8649 8652 8655 8658 8661 8664 8667 8670
2640 atoms in group subset_O(H2O)
group subset_O(H2O) id 8673 8676 8679 8682 8685 8688 8691 8694 8697 8700
2650 atoms in group subset_O(H2O)
group subset_O(H2O) id 8703 8706 8709 8712 8715 8718 8721 8724 8727 8730
2660 atoms in group subset_O(H2O)
group subset_O(H2O) id 8733 8736 8739 8742 8745 8748 8751 8754 8757 8760
2670 atoms in group subset_O(H2O)
group subset_O(H2O) id 8763 8766 8769 8772 8775 8778 8781 8784 8787 8790
2680 atoms in group subset_O(H2O)
group subset_O(H2O) id 8793 8796 8799 8802 8805 8808 8811 8814 8817 8820
2690 atoms in group subset_O(H2O)
group subset_O(H2O) id 8823 8826 8829 8832 8835 8838 8841 8844 8847 8850
2700 atoms in group subset_O(H2O)
group subset_O(H2O) id 8853 8856 8859 8862 8865 8868 8871 8874 8877 8880
2710 atoms in group subset_O(H2O)
group subset_O(H2O) id 8883 8886 8889 8892 8895 8898 8901 8904 8907 8910
2720 atoms in group subset_O(H2O)
group subset_O(H2O) id 8913 8916 8919 8922 8925 8928 8931 8934 8937 8940
2730 atoms in group subset_O(H2O)
group subset_O(H2O) id 8943 8946 8949 8952 8955 8958 8961 8964 8967 8970
2740 atoms in group subset_O(H2O)
group subset_O(H2O) id 8973 8976 8979 8982 8985 8988 8991 8994 8997 9000
2750 atoms in group subset_O(H2O)
group subset_O(H2O) id 9003 9006 9009 9012 9015 9018 9021 9024 9027 9030
2760 atoms in group subset_O(H2O)
group subset_O(H2O) id 9033 9036 9039 9042 9045 9048 9051 9054 9057 9060
2770 atoms in group subset_O(H2O)
group subset_O(H2O) id 9063 9066 9069 9072 9075 9078 9081 9084 9087 9090
2780 atoms in group subset_O(H2O)
group subset_O(H2O) id 9093 9096 9099 9102 9105 9108 9111 9114 9117 9120
2790 atoms in group subset_O(H2O)
group subset_O(H2O) id 9123 9126 9129 9132 9135 9138 9141 9144 9147 9150
2800 atoms in group subset_O(H2O)
group subset_O(H2O) id 9153 9156 9159 9162 9165 9168 9171 9174 9177 9180
2810 atoms in group subset_O(H2O)
group subset_O(H2O) id 9183 9186
2812 atoms in group subset_O(H2O)
group subset_H(H2O) id 754 755 757 758 760 761 763 764 766 767
10 atoms in group subset_H(H2O)
group subset_H(H2O) id 769 770 772 773 775 776 778 779 781 782
20 atoms in group subset_H(H2O)
group subset_H(H2O) id 784 785 787 788 790 791 793 794 796 797
30 atoms in group subset_H(H2O)
group subset_H(H2O) id 799 800 802 803 805 806 808 809 811 812
40 atoms in group subset_H(H2O)
group subset_H(H2O) id 814 815 817 818 820 821 823 824 826 827
50 atoms in group subset_H(H2O)
group subset_H(H2O) id 829 830 832 833 835 836 838 839 841 842
60 atoms in group subset_H(H2O)
group subset_H(H2O) id 844 845 847 848 850 851 853 854 856 857
70 atoms in group subset_H(H2O)
group subset_H(H2O) id 859 860 862 863 865 866 868 869 871 872
80 atoms in group subset_H(H2O)
group subset_H(H2O) id 874 875 877 878 880 881 883 884 886 887
90 atoms in group subset_H(H2O)
group subset_H(H2O) id 889 890 892 893 895 896 898 899 901 902
100 atoms in group subset_H(H2O)
group subset_H(H2O) id 904 905 907 908 910 911 913 914 916 917
110 atoms in group subset_H(H2O)
group subset_H(H2O) id 919 920 922 923 925 926 928 929 931 932
120 atoms in group subset_H(H2O)
group subset_H(H2O) id 934 935 937 938 940 941 943 944 946 947
130 atoms in group subset_H(H2O)
group subset_H(H2O) id 949 950 952 953 955 956 958 959 961 962
140 atoms in group subset_H(H2O)
group subset_H(H2O) id 964 965 967 968 970 971 973 974 976 977
150 atoms in group subset_H(H2O)
group subset_H(H2O) id 979 980 982 983 985 986 988 989 991 992
160 atoms in group subset_H(H2O)
group subset_H(H2O) id 994 995 997 998 1000 1001 1003 1004 1006 1007
170 atoms in group subset_H(H2O)
group subset_H(H2O) id 1009 1010 1012 1013 1015 1016 1018 1019 1021 1022
180 atoms in group subset_H(H2O)
group subset_H(H2O) id 1024 1025 1027 1028 1030 1031 1033 1034 1036 1037
190 atoms in group subset_H(H2O)
group subset_H(H2O) id 1039 1040 1042 1043 1045 1046 1048 1049 1051 1052
200 atoms in group subset_H(H2O)
group subset_H(H2O) id 1054 1055 1057 1058 1060 1061 1063 1064 1066 1067
210 atoms in group subset_H(H2O)
group subset_H(H2O) id 1069 1070 1072 1073 1075 1076 1078 1079 1081 1082
220 atoms in group subset_H(H2O)
group subset_H(H2O) id 1084 1085 1087 1088 1090 1091 1093 1094 1096 1097
230 atoms in group subset_H(H2O)
group subset_H(H2O) id 1099 1100 1102 1103 1105 1106 1108 1109 1111 1112
240 atoms in group subset_H(H2O)
group subset_H(H2O) id 1114 1115 1117 1118 1120 1121 1123 1124 1126 1127
250 atoms in group subset_H(H2O)
group subset_H(H2O) id 1129 1130 1132 1133 1135 1136 1138 1139 1141 1142
260 atoms in group subset_H(H2O)
group subset_H(H2O) id 1144 1145 1147 1148 1150 1151 1153 1154 1156 1157
270 atoms in group subset_H(H2O)
group subset_H(H2O) id 1159 1160 1162 1163 1165 1166 1168 1169 1171 1172
280 atoms in group subset_H(H2O)
group subset_H(H2O) id 1174 1175 1177 1178 1180 1181 1183 1184 1186 1187
290 atoms in group subset_H(H2O)
group subset_H(H2O) id 1189 1190 1192 1193 1195 1196 1198 1199 1201 1202
300 atoms in group subset_H(H2O)
group subset_H(H2O) id 1204 1205 1207 1208 1210 1211 1213 1214 1216 1217
310 atoms in group subset_H(H2O)
group subset_H(H2O) id 1219 1220 1222 1223 1225 1226 1228 1229 1231 1232
320 atoms in group subset_H(H2O)
group subset_H(H2O) id 1234 1235 1237 1238 1240 1241 1243 1244 1246 1247
330 atoms in group subset_H(H2O)
group subset_H(H2O) id 1249 1250 1252 1253 1255 1256 1258 1259 1261 1262
340 atoms in group subset_H(H2O)
group subset_H(H2O) id 1264 1265 1267 1268 1270 1271 1273 1274 1276 1277
350 atoms in group subset_H(H2O)
group subset_H(H2O) id 1279 1280 1282 1283 1285 1286 1288 1289 1291 1292
360 atoms in group subset_H(H2O)
group subset_H(H2O) id 1294 1295 1297 1298 1300 1301 1303 1304 1306 1307
370 atoms in group subset_H(H2O)
group subset_H(H2O) id 1309 1310 1312 1313 1315 1316 1318 1319 1321 1322
380 atoms in group subset_H(H2O)
group subset_H(H2O) id 1324 1325 1327 1328 1330 1331 1333 1334 1336 1337
390 atoms in group subset_H(H2O)
group subset_H(H2O) id 1339 1340 1342 1343 1345 1346 1348 1349 1351 1352
400 atoms in group subset_H(H2O)
group subset_H(H2O) id 1354 1355 1357 1358 1360 1361 1363 1364 1366 1367
410 atoms in group subset_H(H2O)
group subset_H(H2O) id 1369 1370 1372 1373 1375 1376 1378 1379 1381 1382
420 atoms in group subset_H(H2O)
group subset_H(H2O) id 1384 1385 1387 1388 1390 1391 1393 1394 1396 1397
430 atoms in group subset_H(H2O)
group subset_H(H2O) id 1399 1400 1402 1403 1405 1406 1408 1409 1411 1412
440 atoms in group subset_H(H2O)
group subset_H(H2O) id 1414 1415 1417 1418 1420 1421 1423 1424 1426 1427
450 atoms in group subset_H(H2O)
group subset_H(H2O) id 1429 1430 1432 1433 1435 1436 1438 1439 1441 1442
460 atoms in group subset_H(H2O)
group subset_H(H2O) id 1444 1445 1447 1448 1450 1451 1453 1454 1456 1457
470 atoms in group subset_H(H2O)
group subset_H(H2O) id 1459 1460 1462 1463 1465 1466 1468 1469 1471 1472
480 atoms in group subset_H(H2O)
group subset_H(H2O) id 1474 1475 1477 1478 1480 1481 1483 1484 1486 1487
490 atoms in group subset_H(H2O)
group subset_H(H2O) id 1489 1490 1492 1493 1495 1496 1498 1499 1501 1502
500 atoms in group subset_H(H2O)
group subset_H(H2O) id 1504 1505 1507 1508 1510 1511 1513 1514 1516 1517
510 atoms in group subset_H(H2O)
group subset_H(H2O) id 1519 1520 1522 1523 1525 1526 1528 1529 1531 1532
520 atoms in group subset_H(H2O)
group subset_H(H2O) id 1534 1535 1537 1538 1540 1541 1543 1544 1546 1547
530 atoms in group subset_H(H2O)
group subset_H(H2O) id 1549 1550 1552 1553 1555 1556 1558 1559 1561 1562
540 atoms in group subset_H(H2O)
group subset_H(H2O) id 1564 1565 1567 1568 1570 1571 1573 1574 1576 1577
550 atoms in group subset_H(H2O)
group subset_H(H2O) id 1579 1580 1582 1583 1585 1586 1588 1589 1591 1592
560 atoms in group subset_H(H2O)
group subset_H(H2O) id 1594 1595 1597 1598 1600 1601 1603 1604 1606 1607
570 atoms in group subset_H(H2O)
group subset_H(H2O) id 1609 1610 1612 1613 1615 1616 1618 1619 1621 1622
580 atoms in group subset_H(H2O)
group subset_H(H2O) id 1624 1625 1627 1628 1630 1631 1633 1634 1636 1637
590 atoms in group subset_H(H2O)
group subset_H(H2O) id 1639 1640 1642 1643 1645 1646 1648 1649 1651 1652
600 atoms in group subset_H(H2O)
group subset_H(H2O) id 1654 1655 1657 1658 1660 1661 1663 1664 1666 1667
610 atoms in group subset_H(H2O)
group subset_H(H2O) id 1669 1670 1672 1673 1675 1676 1678 1679 1681 1682
620 atoms in group subset_H(H2O)
group subset_H(H2O) id 1684 1685 1687 1688 1690 1691 1693 1694 1696 1697
630 atoms in group subset_H(H2O)
group subset_H(H2O) id 1699 1700 1702 1703 1705 1706 1708 1709 1711 1712
640 atoms in group subset_H(H2O)
group subset_H(H2O) id 1714 1715 1717 1718 1720 1721 1723 1724 1726 1727
650 atoms in group subset_H(H2O)
group subset_H(H2O) id 1729 1730 1732 1733 1735 1736 1738 1739 1741 1742
660 atoms in group subset_H(H2O)
group subset_H(H2O) id 1744 1745 1747 1748 1750 1751 1753 1754 1756 1757
670 atoms in group subset_H(H2O)
group subset_H(H2O) id 1759 1760 1762 1763 1765 1766 1768 1769 1771 1772
680 atoms in group subset_H(H2O)
group subset_H(H2O) id 1774 1775 1777 1778 1780 1781 1783 1784 1786 1787
690 atoms in group subset_H(H2O)
group subset_H(H2O) id 1789 1790 1792 1793 1795 1796 1798 1799 1801 1802
700 atoms in group subset_H(H2O)
group subset_H(H2O) id 1804 1805 1807 1808 1810 1811 1813 1814 1816 1817
710 atoms in group subset_H(H2O)
group subset_H(H2O) id 1819 1820 1822 1823 1825 1826 1828 1829 1831 1832
720 atoms in group subset_H(H2O)
group subset_H(H2O) id 1834 1835 1837 1838 1840 1841 1843 1844 1846 1847
730 atoms in group subset_H(H2O)
group subset_H(H2O) id 1849 1850 1852 1853 1855 1856 1858 1859 1861 1862
740 atoms in group subset_H(H2O)
group subset_H(H2O) id 1864 1865 1867 1868 1870 1871 1873 1874 1876 1877
750 atoms in group subset_H(H2O)
group subset_H(H2O) id 1879 1880 1882 1883 1885 1886 1888 1889 1891 1892
760 atoms in group subset_H(H2O)
group subset_H(H2O) id 1894 1895 1897 1898 1900 1901 1903 1904 1906 1907
770 atoms in group subset_H(H2O)
group subset_H(H2O) id 1909 1910 1912 1913 1915 1916 1918 1919 1921 1922
780 atoms in group subset_H(H2O)
group subset_H(H2O) id 1924 1925 1927 1928 1930 1931 1933 1934 1936 1937
790 atoms in group subset_H(H2O)
group subset_H(H2O) id 1939 1940 1942 1943 1945 1946 1948 1949 1951 1952
800 atoms in group subset_H(H2O)
group subset_H(H2O) id 1954 1955 1957 1958 1960 1961 1963 1964 1966 1967
810 atoms in group subset_H(H2O)
group subset_H(H2O) id 1969 1970 1972 1973 1975 1976 1978 1979 1981 1982
820 atoms in group subset_H(H2O)
group subset_H(H2O) id 1984 1985 1987 1988 1990 1991 1993 1994 1996 1997
830 atoms in group subset_H(H2O)
group subset_H(H2O) id 1999 2000 2002 2003 2005 2006 2008 2009 2011 2012
840 atoms in group subset_H(H2O)
group subset_H(H2O) id 2014 2015 2017 2018 2020 2021 2023 2024 2026 2027
850 atoms in group subset_H(H2O)
group subset_H(H2O) id 2029 2030 2032 2033 2035 2036 2038 2039 2041 2042
860 atoms in group subset_H(H2O)
group subset_H(H2O) id 2044 2045 2047 2048 2050 2051 2053 2054 2056 2057
870 atoms in group subset_H(H2O)
group subset_H(H2O) id 2059 2060 2062 2063 2065 2066 2068 2069 2071 2072
880 atoms in group subset_H(H2O)
group subset_H(H2O) id 2074 2075 2077 2078 2080 2081 2083 2084 2086 2087
890 atoms in group subset_H(H2O)
group subset_H(H2O) id 2089 2090 2092 2093 2095 2096 2098 2099 2101 2102
900 atoms in group subset_H(H2O)
group subset_H(H2O) id 2104 2105 2107 2108 2110 2111 2113 2114 2116 2117
910 atoms in group subset_H(H2O)
group subset_H(H2O) id 2119 2120 2122 2123 2125 2126 2128 2129 2131 2132
920 atoms in group subset_H(H2O)
group subset_H(H2O) id 2134 2135 2137 2138 2140 2141 2143 2144 2146 2147
930 atoms in group subset_H(H2O)
group subset_H(H2O) id 2149 2150 2152 2153 2155 2156 2158 2159 2161 2162
940 atoms in group subset_H(H2O)
group subset_H(H2O) id 2164 2165 2167 2168 2170 2171 2173 2174 2176 2177
950 atoms in group subset_H(H2O)
group subset_H(H2O) id 2179 2180 2182 2183 2185 2186 2188 2189 2191 2192
960 atoms in group subset_H(H2O)
group subset_H(H2O) id 2194 2195 2197 2198 2200 2201 2203 2204 2206 2207
970 atoms in group subset_H(H2O)
group subset_H(H2O) id 2209 2210 2212 2213 2215 2216 2218 2219 2221 2222
980 atoms in group subset_H(H2O)
group subset_H(H2O) id 2224 2225 2227 2228 2230 2231 2233 2234 2236 2237
990 atoms in group subset_H(H2O)
group subset_H(H2O) id 2239 2240 2242 2243 2245 2246 2248 2249 2251 2252
1000 atoms in group subset_H(H2O)
group subset_H(H2O) id 2254 2255 2257 2258 2260 2261 2263 2264 2266 2267
1010 atoms in group subset_H(H2O)
group subset_H(H2O) id 2269 2270 2272 2273 2275 2276 2278 2279 2281 2282
1020 atoms in group subset_H(H2O)
group subset_H(H2O) id 2284 2285 2287 2288 2290 2291 2293 2294 2296 2297
1030 atoms in group subset_H(H2O)
group subset_H(H2O) id 2299 2300 2302 2303 2305 2306 2308 2309 2311 2312
1040 atoms in group subset_H(H2O)
group subset_H(H2O) id 2314 2315 2317 2318 2320 2321 2323 2324 2326 2327
1050 atoms in group subset_H(H2O)
group subset_H(H2O) id 2329 2330 2332 2333 2335 2336 2338 2339 2341 2342
1060 atoms in group subset_H(H2O)
group subset_H(H2O) id 2344 2345 2347 2348 2350 2351 2353 2354 2356 2357
1070 atoms in group subset_H(H2O)
group subset_H(H2O) id 2359 2360 2362 2363 2365 2366 2368 2369 2371 2372
1080 atoms in group subset_H(H2O)
group subset_H(H2O) id 2374 2375 2377 2378 2380 2381 2383 2384 2386 2387
1090 atoms in group subset_H(H2O)
group subset_H(H2O) id 2389 2390 2392 2393 2395 2396 2398 2399 2401 2402
1100 atoms in group subset_H(H2O)
group subset_H(H2O) id 2404 2405 2407 2408 2410 2411 2413 2414 2416 2417
1110 atoms in group subset_H(H2O)
group subset_H(H2O) id 2419 2420 2422 2423 2425 2426 2428 2429 2431 2432
1120 atoms in group subset_H(H2O)
group subset_H(H2O) id 2434 2435 2437 2438 2440 2441 2443 2444 2446 2447
1130 atoms in group subset_H(H2O)
group subset_H(H2O) id 2449 2450 2452 2453 2455 2456 2458 2459 2461 2462
1140 atoms in group subset_H(H2O)
group subset_H(H2O) id 2464 2465 2467 2468 2470 2471 2473 2474 2476 2477
1150 atoms in group subset_H(H2O)
group subset_H(H2O) id 2479 2480 2482 2483 2485 2486 2488 2489 2491 2492
1160 atoms in group subset_H(H2O)
group subset_H(H2O) id 2494 2495 2497 2498 2500 2501 2503 2504 2506 2507
1170 atoms in group subset_H(H2O)
group subset_H(H2O) id 2509 2510 2512 2513 2515 2516 2518 2519 2521 2522
1180 atoms in group subset_H(H2O)
group subset_H(H2O) id 2524 2525 2527 2528 2530 2531 2533 2534 2536 2537
1190 atoms in group subset_H(H2O)
group subset_H(H2O) id 2539 2540 2542 2543 2545 2546 2548 2549 2551 2552
1200 atoms in group subset_H(H2O)
group subset_H(H2O) id 2554 2555 2557 2558 2560 2561 2563 2564 2566 2567
1210 atoms in group subset_H(H2O)
group subset_H(H2O) id 2569 2570 2572 2573 2575 2576 2578 2579 2581 2582
1220 atoms in group subset_H(H2O)
group subset_H(H2O) id 2584 2585 2587 2588 2590 2591 2593 2594 2596 2597
1230 atoms in group subset_H(H2O)
group subset_H(H2O) id 2599 2600 2602 2603 2605 2606 2608 2609 2611 2612
1240 atoms in group subset_H(H2O)
group subset_H(H2O) id 2614 2615 2617 2618 2620 2621 2623 2624 2626 2627
1250 atoms in group subset_H(H2O)
group subset_H(H2O) id 2629 2630 2632 2633 2635 2636 2638 2639 2641 2642
1260 atoms in group subset_H(H2O)
group subset_H(H2O) id 2644 2645 2647 2648 2650 2651 2653 2654 2656 2657
1270 atoms in group subset_H(H2O)
group subset_H(H2O) id 2659 2660 2662 2663 2665 2666 2668 2669 2671 2672
1280 atoms in group subset_H(H2O)
group subset_H(H2O) id 2674 2675 2677 2678 2680 2681 2683 2684 2686 2687
1290 atoms in group subset_H(H2O)
group subset_H(H2O) id 2689 2690 2692 2693 2695 2696 2698 2699 2701 2702
1300 atoms in group subset_H(H2O)
group subset_H(H2O) id 2704 2705 2707 2708 2710 2711 2713 2714 2716 2717
1310 atoms in group subset_H(H2O)
group subset_H(H2O) id 2719 2720 2722 2723 2725 2726 2728 2729 2731 2732
1320 atoms in group subset_H(H2O)
group subset_H(H2O) id 2734 2735 2737 2738 2740 2741 2743 2744 2746 2747
1330 atoms in group subset_H(H2O)
group subset_H(H2O) id 2749 2750 2752 2753 2755 2756 2758 2759 2761 2762
1340 atoms in group subset_H(H2O)
group subset_H(H2O) id 2764 2765 2767 2768 2770 2771 2773 2774 2776 2777
1350 atoms in group subset_H(H2O)
group subset_H(H2O) id 2779 2780 2782 2783 2785 2786 2788 2789 2791 2792
1360 atoms in group subset_H(H2O)
group subset_H(H2O) id 2794 2795 2797 2798 2800 2801 2803 2804 2806 2807
1370 atoms in group subset_H(H2O)
group subset_H(H2O) id 2809 2810 2812 2813 2815 2816 2818 2819 2821 2822
1380 atoms in group subset_H(H2O)
group subset_H(H2O) id 2824 2825 2827 2828 2830 2831 2833 2834 2836 2837
1390 atoms in group subset_H(H2O)
group subset_H(H2O) id 2839 2840 2842 2843 2845 2846 2848 2849 2851 2852
1400 atoms in group subset_H(H2O)
group subset_H(H2O) id 2854 2855 2857 2858 2860 2861 2863 2864 2866 2867
1410 atoms in group subset_H(H2O)
group subset_H(H2O) id 2869 2870 2872 2873 2875 2876 2878 2879 2881 2882
1420 atoms in group subset_H(H2O)
group subset_H(H2O) id 2884 2885 2887 2888 2890 2891 2893 2894 2896 2897
1430 atoms in group subset_H(H2O)
group subset_H(H2O) id 2899 2900 2902 2903 2905 2906 2908 2909 2911 2912
1440 atoms in group subset_H(H2O)
group subset_H(H2O) id 2914 2915 2917 2918 2920 2921 2923 2924 2926 2927
1450 atoms in group subset_H(H2O)
group subset_H(H2O) id 2929 2930 2932 2933 2935 2936 2938 2939 2941 2942
1460 atoms in group subset_H(H2O)
group subset_H(H2O) id 2944 2945 2947 2948 2950 2951 2953 2954 2956 2957
1470 atoms in group subset_H(H2O)
group subset_H(H2O) id 2959 2960 2962 2963 2965 2966 2968 2969 2971 2972
1480 atoms in group subset_H(H2O)
group subset_H(H2O) id 2974 2975 2977 2978 2980 2981 2983 2984 2986 2987
1490 atoms in group subset_H(H2O)
group subset_H(H2O) id 2989 2990 2992 2993 2995 2996 2998 2999 3001 3002
1500 atoms in group subset_H(H2O)
group subset_H(H2O) id 3004 3005 3007 3008 3010 3011 3013 3014 3016 3017
1510 atoms in group subset_H(H2O)
group subset_H(H2O) id 3019 3020 3022 3023 3025 3026 3028 3029 3031 3032
1520 atoms in group subset_H(H2O)
group subset_H(H2O) id 3034 3035 3037 3038 3040 3041 3043 3044 3046 3047
1530 atoms in group subset_H(H2O)
group subset_H(H2O) id 3049 3050 3052 3053 3055 3056 3058 3059 3061 3062
1540 atoms in group subset_H(H2O)
group subset_H(H2O) id 3064 3065 3067 3068 3070 3071 3073 3074 3076 3077
1550 atoms in group subset_H(H2O)
group subset_H(H2O) id 3079 3080 3082 3083 3085 3086 3088 3089 3091 3092
1560 atoms in group subset_H(H2O)
group subset_H(H2O) id 3094 3095 3097 3098 3100 3101 3103 3104 3106 3107
1570 atoms in group subset_H(H2O)
group subset_H(H2O) id 3109 3110 3112 3113 3115 3116 3118 3119 3121 3122
1580 atoms in group subset_H(H2O)
group subset_H(H2O) id 3124 3125 3127 3128 3130 3131 3133 3134 3136 3137
1590 atoms in group subset_H(H2O)
group subset_H(H2O) id 3139 3140 3142 3143 3145 3146 3148 3149 3151 3152
1600 atoms in group subset_H(H2O)
group subset_H(H2O) id 3154 3155 3157 3158 3160 3161 3163 3164 3166 3167
1610 atoms in group subset_H(H2O)
group subset_H(H2O) id 3169 3170 3172 3173 3175 3176 3178 3179 3181 3182
1620 atoms in group subset_H(H2O)
group subset_H(H2O) id 3184 3185 3187 3188 3190 3191 3193 3194 3196 3197
1630 atoms in group subset_H(H2O)
group subset_H(H2O) id 3199 3200 3202 3203 3205 3206 3208 3209 3211 3212
1640 atoms in group subset_H(H2O)
group subset_H(H2O) id 3214 3215 3217 3218 3220 3221 3223 3224 3226 3227
1650 atoms in group subset_H(H2O)
group subset_H(H2O) id 3229 3230 3232 3233 3235 3236 3238 3239 3241 3242
1660 atoms in group subset_H(H2O)
group subset_H(H2O) id 3244 3245 3247 3248 3250 3251 3253 3254 3256 3257
1670 atoms in group subset_H(H2O)
group subset_H(H2O) id 3259 3260 3262 3263 3265 3266 3268 3269 3271 3272
1680 atoms in group subset_H(H2O)
group subset_H(H2O) id 3274 3275 3277 3278 3280 3281 3283 3284 3286 3287
1690 atoms in group subset_H(H2O)
group subset_H(H2O) id 3289 3290 3292 3293 3295 3296 3298 3299 3301 3302
1700 atoms in group subset_H(H2O)
group subset_H(H2O) id 3304 3305 3307 3308 3310 3311 3313 3314 3316 3317
1710 atoms in group subset_H(H2O)
group subset_H(H2O) id 3319 3320 3322 3323 3325 3326 3328 3329 3331 3332
1720 atoms in group subset_H(H2O)
group subset_H(H2O) id 3334 3335 3337 3338 3340 3341 3343 3344 3346 3347
1730 atoms in group subset_H(H2O)
group subset_H(H2O) id 3349 3350 3352 3353 3355 3356 3358 3359 3361 3362
1740 atoms in group subset_H(H2O)
group subset_H(H2O) id 3364 3365 3367 3368 3370 3371 3373 3374 3376 3377
1750 atoms in group subset_H(H2O)
group subset_H(H2O) id 3379 3380 3382 3383 3385 3386 3388 3389 3391 3392
1760 atoms in group subset_H(H2O)
group subset_H(H2O) id 3394 3395 3397 3398 3400 3401 3403 3404 3406 3407
1770 atoms in group subset_H(H2O)
group subset_H(H2O) id 3409 3410 3412 3413 3415 3416 3418 3419 3421 3422
1780 atoms in group subset_H(H2O)
group subset_H(H2O) id 3424 3425 3427 3428 3430 3431 3433 3434 3436 3437
1790 atoms in group subset_H(H2O)
group subset_H(H2O) id 3439 3440 3442 3443 3445 3446 3448 3449 3451 3452
1800 atoms in group subset_H(H2O)
group subset_H(H2O) id 3454 3455 3457 3458 3460 3461 3463 3464 3466 3467
1810 atoms in group subset_H(H2O)
group subset_H(H2O) id 3469 3470 3472 3473 3475 3476 3478 3479 3481 3482
1820 atoms in group subset_H(H2O)
group subset_H(H2O) id 3484 3485 3487 3488 3490 3491 3493 3494 3496 3497
1830 atoms in group subset_H(H2O)
group subset_H(H2O) id 3499 3500 3502 3503 3505 3506 3508 3509 3511 3512
1840 atoms in group subset_H(H2O)
group subset_H(H2O) id 3514 3515 3517 3518 3520 3521 3523 3524 3526 3527
1850 atoms in group subset_H(H2O)
group subset_H(H2O) id 3529 3530 3532 3533 3535 3536 3538 3539 3541 3542
1860 atoms in group subset_H(H2O)
group subset_H(H2O) id 3544 3545 3547 3548 3550 3551 3553 3554 3556 3557
1870 atoms in group subset_H(H2O)
group subset_H(H2O) id 3559 3560 3562 3563 3565 3566 3568 3569 3571 3572
1880 atoms in group subset_H(H2O)
group subset_H(H2O) id 3574 3575 3577 3578 3580 3581 3583 3584 3586 3587
1890 atoms in group subset_H(H2O)
group subset_H(H2O) id 3589 3590 3592 3593 3595 3596 3598 3599 3601 3602
1900 atoms in group subset_H(H2O)
group subset_H(H2O) id 3604 3605 3607 3608 3610 3611 3613 3614 3616 3617
1910 atoms in group subset_H(H2O)
group subset_H(H2O) id 3619 3620 3622 3623 3625 3626 3628 3629 3631 3632
1920 atoms in group subset_H(H2O)
group subset_H(H2O) id 3634 3635 3637 3638 3640 3641 3643 3644 3646 3647
1930 atoms in group subset_H(H2O)
group subset_H(H2O) id 3649 3650 3652 3653 3655 3656 3658 3659 3661 3662
1940 atoms in group subset_H(H2O)
group subset_H(H2O) id 3664 3665 3667 3668 3670 3671 3673 3674 3676 3677
1950 atoms in group subset_H(H2O)
group subset_H(H2O) id 3679 3680 3682 3683 3685 3686 3688 3689 3691 3692
1960 atoms in group subset_H(H2O)
group subset_H(H2O) id 3694 3695 3697 3698 3700 3701 3703 3704 3706 3707
1970 atoms in group subset_H(H2O)
group subset_H(H2O) id 3709 3710 3712 3713 3715 3716 3718 3719 3721 3722
1980 atoms in group subset_H(H2O)
group subset_H(H2O) id 3724 3725 3727 3728 3730 3731 3733 3734 3736 3737
1990 atoms in group subset_H(H2O)
group subset_H(H2O) id 3739 3740 3742 3743 3745 3746 3748 3749 3751 3752
2000 atoms in group subset_H(H2O)
group subset_H(H2O) id 3754 3755 3757 3758 3760 3761 3763 3764 3766 3767
2010 atoms in group subset_H(H2O)
group subset_H(H2O) id 3769 3770 3772 3773 3775 3776 3778 3779 3781 3782
2020 atoms in group subset_H(H2O)
group subset_H(H2O) id 3784 3785 3787 3788 3790 3791 3793 3794 3796 3797
2030 atoms in group subset_H(H2O)
group subset_H(H2O) id 3799 3800 3802 3803 3805 3806 3808 3809 3811 3812
2040 atoms in group subset_H(H2O)
group subset_H(H2O) id 3814 3815 3817 3818 3820 3821 3823 3824 3826 3827
2050 atoms in group subset_H(H2O)
group subset_H(H2O) id 3829 3830 3832 3833 3835 3836 3838 3839 3841 3842
2060 atoms in group subset_H(H2O)
group subset_H(H2O) id 3844 3845 3847 3848 3850 3851 3853 3854 3856 3857
2070 atoms in group subset_H(H2O)
group subset_H(H2O) id 3859 3860 3862 3863 3865 3866 3868 3869 3871 3872
2080 atoms in group subset_H(H2O)
group subset_H(H2O) id 3874 3875 3877 3878 3880 3881 3883 3884 3886 3887
2090 atoms in group subset_H(H2O)
group subset_H(H2O) id 3889 3890 3892 3893 3895 3896 3898 3899 3901 3902
2100 atoms in group subset_H(H2O)
group subset_H(H2O) id 3904 3905 3907 3908 3910 3911 3913 3914 3916 3917
2110 atoms in group subset_H(H2O)
group subset_H(H2O) id 3919 3920 3922 3923 3925 3926 3928 3929 3931 3932
2120 atoms in group subset_H(H2O)
group subset_H(H2O) id 3934 3935 3937 3938 3940 3941 3943 3944 3946 3947
2130 atoms in group subset_H(H2O)
group subset_H(H2O) id 3949 3950 3952 3953 3955 3956 3958 3959 3961 3962
2140 atoms in group subset_H(H2O)
group subset_H(H2O) id 3964 3965 3967 3968 3970 3971 3973 3974 3976 3977
2150 atoms in group subset_H(H2O)
group subset_H(H2O) id 3979 3980 3982 3983 3985 3986 3988 3989 3991 3992
2160 atoms in group subset_H(H2O)
group subset_H(H2O) id 3994 3995 3997 3998 4000 4001 4003 4004 4006 4007
2170 atoms in group subset_H(H2O)
group subset_H(H2O) id 4009 4010 4012 4013 4015 4016 4018 4019 4021 4022
2180 atoms in group subset_H(H2O)
group subset_H(H2O) id 4024 4025 4027 4028 4030 4031 4033 4034 4036 4037
2190 atoms in group subset_H(H2O)
group subset_H(H2O) id 4039 4040 4042 4043 4045 4046 4048 4049 4051 4052
2200 atoms in group subset_H(H2O)
group subset_H(H2O) id 4054 4055 4057 4058 4060 4061 4063 4064 4066 4067
2210 atoms in group subset_H(H2O)
group subset_H(H2O) id 4069 4070 4072 4073 4075 4076 4078 4079 4081 4082
2220 atoms in group subset_H(H2O)
group subset_H(H2O) id 4084 4085 4087 4088 4090 4091 4093 4094 4096 4097
2230 atoms in group subset_H(H2O)
group subset_H(H2O) id 4099 4100 4102 4103 4105 4106 4108 4109 4111 4112
2240 atoms in group subset_H(H2O)
group subset_H(H2O) id 4114 4115 4117 4118 4120 4121 4123 4124 4126 4127
2250 atoms in group subset_H(H2O)
group subset_H(H2O) id 4129 4130 4132 4133 4135 4136 4138 4139 4141 4142
2260 atoms in group subset_H(H2O)
group subset_H(H2O) id 4144 4145 4147 4148 4150 4151 4153 4154 4156 4157
2270 atoms in group subset_H(H2O)
group subset_H(H2O) id 4159 4160 4162 4163 4165 4166 4168 4169 4171 4172
2280 atoms in group subset_H(H2O)
group subset_H(H2O) id 4174 4175 4177 4178 4180 4181 4183 4184 4186 4187
2290 atoms in group subset_H(H2O)
group subset_H(H2O) id 4189 4190 4192 4193 4195 4196 4198 4199 4201 4202
2300 atoms in group subset_H(H2O)
group subset_H(H2O) id 4204 4205 4207 4208 4210 4211 4213 4214 4216 4217
2310 atoms in group subset_H(H2O)
group subset_H(H2O) id 4219 4220 4222 4223 4225 4226 4228 4229 4231 4232
2320 atoms in group subset_H(H2O)
group subset_H(H2O) id 4234 4235 4237 4238 4240 4241 4243 4244 4246 4247
2330 atoms in group subset_H(H2O)
group subset_H(H2O) id 4249 4250 4252 4253 4255 4256 4258 4259 4261 4262
2340 atoms in group subset_H(H2O)
group subset_H(H2O) id 4264 4265 4267 4268 4270 4271 4273 4274 4276 4277
2350 atoms in group subset_H(H2O)
group subset_H(H2O) id 4279 4280 4282 4283 4285 4286 4288 4289 4291 4292
2360 atoms in group subset_H(H2O)
group subset_H(H2O) id 4294 4295 4297 4298 4300 4301 4303 4304 4306 4307
2370 atoms in group subset_H(H2O)
group subset_H(H2O) id 4309 4310 4312 4313 4315 4316 4318 4319 4321 4322
2380 atoms in group subset_H(H2O)
group subset_H(H2O) id 4324 4325 4327 4328 4330 4331 4333 4334 4336 4337
2390 atoms in group subset_H(H2O)
group subset_H(H2O) id 4339 4340 4342 4343 4345 4346 4348 4349 4351 4352
2400 atoms in group subset_H(H2O)
group subset_H(H2O) id 4354 4355 4357 4358 4360 4361 4363 4364 4366 4367
2410 atoms in group subset_H(H2O)
group subset_H(H2O) id 4369 4370 4372 4373 4375 4376 4378 4379 4381 4382
2420 atoms in group subset_H(H2O)
group subset_H(H2O) id 4384 4385 4387 4388 4390 4391 4393 4394 4396 4397
2430 atoms in group subset_H(H2O)
group subset_H(H2O) id 4399 4400 4402 4403 4405 4406 4408 4409 4411 4412
2440 atoms in group subset_H(H2O)
group subset_H(H2O) id 4414 4415 4417 4418 4420 4421 4423 4424 4426 4427
2450 atoms in group subset_H(H2O)
group subset_H(H2O) id 4429 4430 4432 4433 4435 4436 4438 4439 4441 4442
2460 atoms in group subset_H(H2O)
group subset_H(H2O) id 4444 4445 4447 4448 4450 4451 4453 4454 4456 4457
2470 atoms in group subset_H(H2O)
group subset_H(H2O) id 4459 4460 4462 4463 4465 4466 4468 4469 4471 4472
2480 atoms in group subset_H(H2O)
group subset_H(H2O) id 4474 4475 4477 4478 4480 4481 4483 4484 4486 4487
2490 atoms in group subset_H(H2O)
group subset_H(H2O) id 4489 4490 4492 4493 4495 4496 4498 4499 4501 4502
2500 atoms in group subset_H(H2O)
group subset_H(H2O) id 4504 4505 4507 4508 4510 4511 4513 4514 4516 4517
2510 atoms in group subset_H(H2O)
group subset_H(H2O) id 4519 4520 4522 4523 4525 4526 4528 4529 4531 4532
2520 atoms in group subset_H(H2O)
group subset_H(H2O) id 4534 4535 4537 4538 4540 4541 4543 4544 4546 4547
2530 atoms in group subset_H(H2O)
group subset_H(H2O) id 4549 4550 4552 4553 4555 4556 4558 4559 4561 4562
2540 atoms in group subset_H(H2O)
group subset_H(H2O) id 4564 4565 4567 4568 4570 4571 4573 4574 4576 4577
2550 atoms in group subset_H(H2O)
group subset_H(H2O) id 4579 4580 4582 4583 4585 4586 4588 4589 4591 4592
2560 atoms in group subset_H(H2O)
group subset_H(H2O) id 4594 4595 4597 4598 4600 4601 4603 4604 4606 4607
2570 atoms in group subset_H(H2O)
group subset_H(H2O) id 4609 4610 4612 4613 4615 4616 4618 4619 4621 4622
2580 atoms in group subset_H(H2O)
group subset_H(H2O) id 4624 4625 4627 4628 4630 4631 4633 4634 4636 4637
2590 atoms in group subset_H(H2O)
group subset_H(H2O) id 4639 4640 4642 4643 4645 4646 4648 4649 4651 4652
2600 atoms in group subset_H(H2O)
group subset_H(H2O) id 4654 4655 4657 4658 4660 4661 4663 4664 4666 4667
2610 atoms in group subset_H(H2O)
group subset_H(H2O) id 4669 4670 4672 4673 4675 4676 4678 4679 4681 4682
2620 atoms in group subset_H(H2O)
group subset_H(H2O) id 4684 4685 4687 4688 4690 4691 4693 4694 4696 4697
2630 atoms in group subset_H(H2O)
group subset_H(H2O) id 4699 4700 4702 4703 4705 4706 4708 4709 4711 4712
2640 atoms in group subset_H(H2O)
group subset_H(H2O) id 4714 4715 4717 4718 4720 4721 4723 4724 4726 4727
2650 atoms in group subset_H(H2O)
group subset_H(H2O) id 4729 4730 4732 4733 4735 4736 4738 4739 4741 4742
2660 atoms in group subset_H(H2O)
group subset_H(H2O) id 4744 4745 4747 4748 4750 4751 4753 4754 4756 4757
2670 atoms in group subset_H(H2O)
group subset_H(H2O) id 4759 4760 4762 4763 4765 4766 4768 4769 4771 4772
2680 atoms in group subset_H(H2O)
group subset_H(H2O) id 4774 4775 4777 4778 4780 4781 4783 4784 4786 4787
2690 atoms in group subset_H(H2O)
group subset_H(H2O) id 4789 4790 4792 4793 4795 4796 4798 4799 4801 4802
2700 atoms in group subset_H(H2O)
group subset_H(H2O) id 4804 4805 4807 4808 4810 4811 4813 4814 4816 4817
2710 atoms in group subset_H(H2O)
group subset_H(H2O) id 4819 4820 4822 4823 4825 4826 4828 4829 4831 4832
2720 atoms in group subset_H(H2O)
group subset_H(H2O) id 4834 4835 4837 4838 4840 4841 4843 4844 4846 4847
2730 atoms in group subset_H(H2O)
group subset_H(H2O) id 4849 4850 4852 4853 4855 4856 4858 4859 4861 4862
2740 atoms in group subset_H(H2O)
group subset_H(H2O) id 4864 4865 4867 4868 4870 4871 4873 4874 4876 4877
2750 atoms in group subset_H(H2O)
group subset_H(H2O) id 4879 4880 4882 4883 4885 4886 4888 4889 4891 4892
2760 atoms in group subset_H(H2O)
group subset_H(H2O) id 4894 4895 4897 4898 4900 4901 4903 4904 4906 4907
2770 atoms in group subset_H(H2O)
group subset_H(H2O) id 4909 4910 4912 4913 4915 4916 4918 4919 4921 4922
2780 atoms in group subset_H(H2O)
group subset_H(H2O) id 4924 4925 4927 4928 4930 4931 4933 4934 4936 4937
2790 atoms in group subset_H(H2O)
group subset_H(H2O) id 4939 4940 4942 4943 4945 4946 4948 4949 4951 4952
2800 atoms in group subset_H(H2O)
group subset_H(H2O) id 4954 4955 4957 4958 4960 4961 4963 4964 4966 4967
2810 atoms in group subset_H(H2O)
group subset_H(H2O) id 4969 4970 4972 4973 4975 4976 4978 4979 4981 4982
2820 atoms in group subset_H(H2O)
group subset_H(H2O) id 4984 4985 4987 4988 4990 4991 4993 4994 4996 4997
2830 atoms in group subset_H(H2O)
group subset_H(H2O) id 4999 5000 5002 5003 5005 5006 5008 5009 5011 5012
2840 atoms in group subset_H(H2O)
group subset_H(H2O) id 5014 5015 5017 5018 5020 5021 5023 5024 5026 5027
2850 atoms in group subset_H(H2O)
group subset_H(H2O) id 5029 5030 5032 5033 5035 5036 5038 5039 5041 5042
2860 atoms in group subset_H(H2O)
group subset_H(H2O) id 5044 5045 5047 5048 5050 5051 5053 5054 5056 5057
2870 atoms in group subset_H(H2O)
group subset_H(H2O) id 5059 5060 5062 5063 5065 5066 5068 5069 5071 5072
2880 atoms in group subset_H(H2O)
group subset_H(H2O) id 5074 5075 5077 5078 5080 5081 5083 5084 5086 5087
2890 atoms in group subset_H(H2O)
group subset_H(H2O) id 5089 5090 5092 5093 5095 5096 5098 5099 5101 5102
2900 atoms in group subset_H(H2O)
group subset_H(H2O) id 5104 5105 5107 5108 5110 5111 5113 5114 5116 5117
2910 atoms in group subset_H(H2O)
group subset_H(H2O) id 5119 5120 5122 5123 5125 5126 5128 5129 5131 5132
2920 atoms in group subset_H(H2O)
group subset_H(H2O) id 5134 5135 5137 5138 5140 5141 5143 5144 5146 5147
2930 atoms in group subset_H(H2O)
group subset_H(H2O) id 5149 5150 5152 5153 5155 5156 5158 5159 5161 5162
2940 atoms in group subset_H(H2O)
group subset_H(H2O) id 5164 5165 5167 5168 5170 5171 5173 5174 5176 5177
2950 atoms in group subset_H(H2O)
group subset_H(H2O) id 5179 5180 5182 5183 5185 5186 5188 5189 5191 5192
2960 atoms in group subset_H(H2O)
group subset_H(H2O) id 5194 5195 5197 5198 5200 5201 5203 5204 5206 5207
2970 atoms in group subset_H(H2O)
group subset_H(H2O) id 5209 5210 5212 5213 5215 5216 5218 5219 5221 5222
2980 atoms in group subset_H(H2O)
group subset_H(H2O) id 5224 5225 5227 5228 5230 5231 5233 5234 5236 5237
2990 atoms in group subset_H(H2O)
group subset_H(H2O) id 5239 5240 5242 5243 5245 5246 5248 5249 5251 5252
3000 atoms in group subset_H(H2O)
group subset_H(H2O) id 5254 5255 5257 5258 5260 5261 5263 5264 5266 5267
3010 atoms in group subset_H(H2O)
group subset_H(H2O) id 5269 5270 5272 5273 5275 5276 5278 5279 5281 5282
3020 atoms in group subset_H(H2O)
group subset_H(H2O) id 5284 5285 5287 5288 5290 5291 5293 5294 5296 5297
3030 atoms in group subset_H(H2O)
group subset_H(H2O) id 5299 5300 5302 5303 5305 5306 5308 5309 5311 5312
3040 atoms in group subset_H(H2O)
group subset_H(H2O) id 5314 5315 5317 5318 5320 5321 5323 5324 5326 5327
3050 atoms in group subset_H(H2O)
group subset_H(H2O) id 5329 5330 5332 5333 5335 5336 5338 5339 5341 5342
3060 atoms in group subset_H(H2O)
group subset_H(H2O) id 5344 5345 5347 5348 5350 5351 5353 5354 5356 5357
3070 atoms in group subset_H(H2O)
group subset_H(H2O) id 5359 5360 5362 5363 5365 5366 5368 5369 5371 5372
3080 atoms in group subset_H(H2O)
group subset_H(H2O) id 5374 5375 5377 5378 5380 5381 5383 5384 5386 5387
3090 atoms in group subset_H(H2O)
group subset_H(H2O) id 5389 5390 5392 5393 5395 5396 5398 5399 5401 5402
3100 atoms in group subset_H(H2O)
group subset_H(H2O) id 5404 5405 5407 5408 5410 5411 5413 5414 5416 5417
3110 atoms in group subset_H(H2O)
group subset_H(H2O) id 5419 5420 5422 5423 5425 5426 5428 5429 5431 5432
3120 atoms in group subset_H(H2O)
group subset_H(H2O) id 5434 5435 5437 5438 5440 5441 5443 5444 5446 5447
3130 atoms in group subset_H(H2O)
group subset_H(H2O) id 5449 5450 5452 5453 5455 5456 5458 5459 5461 5462
3140 atoms in group subset_H(H2O)
group subset_H(H2O) id 5464 5465 5467 5468 5470 5471 5473 5474 5476 5477
3150 atoms in group subset_H(H2O)
group subset_H(H2O) id 5479 5480 5482 5483 5485 5486 5488 5489 5491 5492
3160 atoms in group subset_H(H2O)
group subset_H(H2O) id 5494 5495 5497 5498 5500 5501 5503 5504 5506 5507
3170 atoms in group subset_H(H2O)
group subset_H(H2O) id 5509 5510 5512 5513 5515 5516 5518 5519 5521 5522
3180 atoms in group subset_H(H2O)
group subset_H(H2O) id 5524 5525 5527 5528 5530 5531 5533 5534 5536 5537
3190 atoms in group subset_H(H2O)
group subset_H(H2O) id 5539 5540 5542 5543 5545 5546 5548 5549 5551 5552
3200 atoms in group subset_H(H2O)
group subset_H(H2O) id 5554 5555 5557 5558 5560 5561 5563 5564 5566 5567
3210 atoms in group subset_H(H2O)
group subset_H(H2O) id 5569 5570 5572 5573 5575 5576 5578 5579 5581 5582
3220 atoms in group subset_H(H2O)
group subset_H(H2O) id 5584 5585 5587 5588 5590 5591 5593 5594 5596 5597
3230 atoms in group subset_H(H2O)
group subset_H(H2O) id 5599 5600 5602 5603 5605 5606 5608 5609 5611 5612
3240 atoms in group subset_H(H2O)
group subset_H(H2O) id 5614 5615 5617 5618 5620 5621 5623 5624 5626 5627
3250 atoms in group subset_H(H2O)
group subset_H(H2O) id 5629 5630 5632 5633 5635 5636 5638 5639 5641 5642
3260 atoms in group subset_H(H2O)
group subset_H(H2O) id 5644 5645 5647 5648 5650 5651 5653 5654 5656 5657
3270 atoms in group subset_H(H2O)
group subset_H(H2O) id 5659 5660 5662 5663 5665 5666 5668 5669 5671 5672
3280 atoms in group subset_H(H2O)
group subset_H(H2O) id 5674 5675 5677 5678 5680 5681 5683 5684 5686 5687
3290 atoms in group subset_H(H2O)
group subset_H(H2O) id 5689 5690 5692 5693 5695 5696 5698 5699 5701 5702
3300 atoms in group subset_H(H2O)
group subset_H(H2O) id 5704 5705 5707 5708 5710 5711 5713 5714 5716 5717
3310 atoms in group subset_H(H2O)
group subset_H(H2O) id 5719 5720 5722 5723 5725 5726 5728 5729 5731 5732
3320 atoms in group subset_H(H2O)
group subset_H(H2O) id 5734 5735 5737 5738 5740 5741 5743 5744 5746 5747
3330 atoms in group subset_H(H2O)
group subset_H(H2O) id 5749 5750 5752 5753 5755 5756 5758 5759 5761 5762
3340 atoms in group subset_H(H2O)
group subset_H(H2O) id 5764 5765 5767 5768 5770 5771 5773 5774 5776 5777
3350 atoms in group subset_H(H2O)
group subset_H(H2O) id 5779 5780 5782 5783 5785 5786 5788 5789 5791 5792
3360 atoms in group subset_H(H2O)
group subset_H(H2O) id 5794 5795 5797 5798 5800 5801 5803 5804 5806 5807
3370 atoms in group subset_H(H2O)
group subset_H(H2O) id 5809 5810 5812 5813 5815 5816 5818 5819 5821 5822
3380 atoms in group subset_H(H2O)
group subset_H(H2O) id 5824 5825 5827 5828 5830 5831 5833 5834 5836 5837
3390 atoms in group subset_H(H2O)
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3400 atoms in group subset_H(H2O)
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3410 atoms in group subset_H(H2O)
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3420 atoms in group subset_H(H2O)
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3430 atoms in group subset_H(H2O)
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3440 atoms in group subset_H(H2O)
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3450 atoms in group subset_H(H2O)
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3460 atoms in group subset_H(H2O)
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3470 atoms in group subset_H(H2O)
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3480 atoms in group subset_H(H2O)
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3490 atoms in group subset_H(H2O)
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3500 atoms in group subset_H(H2O)
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3510 atoms in group subset_H(H2O)
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3520 atoms in group subset_H(H2O)
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3530 atoms in group subset_H(H2O)
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3540 atoms in group subset_H(H2O)
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3550 atoms in group subset_H(H2O)
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3560 atoms in group subset_H(H2O)
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3570 atoms in group subset_H(H2O)
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3580 atoms in group subset_H(H2O)
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3590 atoms in group subset_H(H2O)
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3600 atoms in group subset_H(H2O)
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3610 atoms in group subset_H(H2O)
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3620 atoms in group subset_H(H2O)
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3630 atoms in group subset_H(H2O)
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3640 atoms in group subset_H(H2O)
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3650 atoms in group subset_H(H2O)
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3660 atoms in group subset_H(H2O)
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3670 atoms in group subset_H(H2O)
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3680 atoms in group subset_H(H2O)
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3690 atoms in group subset_H(H2O)
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3700 atoms in group subset_H(H2O)
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3710 atoms in group subset_H(H2O)
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3720 atoms in group subset_H(H2O)
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3730 atoms in group subset_H(H2O)
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3740 atoms in group subset_H(H2O)
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3750 atoms in group subset_H(H2O)
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3760 atoms in group subset_H(H2O)
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3770 atoms in group subset_H(H2O)
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3780 atoms in group subset_H(H2O)
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3790 atoms in group subset_H(H2O)
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3800 atoms in group subset_H(H2O)
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3810 atoms in group subset_H(H2O)
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3820 atoms in group subset_H(H2O)
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3830 atoms in group subset_H(H2O)
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3840 atoms in group subset_H(H2O)
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3850 atoms in group subset_H(H2O)
group subset_H(H2O) id 6529 6530 6532 6533 6535 6536 6538 6539 6541 6542
3860 atoms in group subset_H(H2O)
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3870 atoms in group subset_H(H2O)
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3880 atoms in group subset_H(H2O)
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3890 atoms in group subset_H(H2O)
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3900 atoms in group subset_H(H2O)
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3910 atoms in group subset_H(H2O)
group subset_H(H2O) id 6619 6620 6622 6623 6625 6626 6628 6629 6631 6632
3920 atoms in group subset_H(H2O)
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3930 atoms in group subset_H(H2O)
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3940 atoms in group subset_H(H2O)
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3950 atoms in group subset_H(H2O)
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3960 atoms in group subset_H(H2O)
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3970 atoms in group subset_H(H2O)
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3980 atoms in group subset_H(H2O)
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3990 atoms in group subset_H(H2O)
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4000 atoms in group subset_H(H2O)
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4010 atoms in group subset_H(H2O)
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4020 atoms in group subset_H(H2O)
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4030 atoms in group subset_H(H2O)
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4040 atoms in group subset_H(H2O)
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4050 atoms in group subset_H(H2O)
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4060 atoms in group subset_H(H2O)
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4070 atoms in group subset_H(H2O)
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4080 atoms in group subset_H(H2O)
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4090 atoms in group subset_H(H2O)
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4100 atoms in group subset_H(H2O)
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4110 atoms in group subset_H(H2O)
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4120 atoms in group subset_H(H2O)
group subset_H(H2O) id 6934 6935 6937 6938 6940 6941 6943 6944 6946 6947
4130 atoms in group subset_H(H2O)
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4140 atoms in group subset_H(H2O)
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4150 atoms in group subset_H(H2O)
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4160 atoms in group subset_H(H2O)
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4170 atoms in group subset_H(H2O)
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4180 atoms in group subset_H(H2O)
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4190 atoms in group subset_H(H2O)
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4200 atoms in group subset_H(H2O)
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4210 atoms in group subset_H(H2O)
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4220 atoms in group subset_H(H2O)
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4230 atoms in group subset_H(H2O)
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4240 atoms in group subset_H(H2O)
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4250 atoms in group subset_H(H2O)
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4260 atoms in group subset_H(H2O)
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4270 atoms in group subset_H(H2O)
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4280 atoms in group subset_H(H2O)
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4290 atoms in group subset_H(H2O)
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4300 atoms in group subset_H(H2O)
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4310 atoms in group subset_H(H2O)
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4320 atoms in group subset_H(H2O)
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4330 atoms in group subset_H(H2O)
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4340 atoms in group subset_H(H2O)
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4350 atoms in group subset_H(H2O)
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4360 atoms in group subset_H(H2O)
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4370 atoms in group subset_H(H2O)
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4380 atoms in group subset_H(H2O)
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4390 atoms in group subset_H(H2O)
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4400 atoms in group subset_H(H2O)
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4410 atoms in group subset_H(H2O)
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4420 atoms in group subset_H(H2O)
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4430 atoms in group subset_H(H2O)
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4440 atoms in group subset_H(H2O)
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4450 atoms in group subset_H(H2O)
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4460 atoms in group subset_H(H2O)
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4470 atoms in group subset_H(H2O)
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4480 atoms in group subset_H(H2O)
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4490 atoms in group subset_H(H2O)
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4500 atoms in group subset_H(H2O)
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4510 atoms in group subset_H(H2O)
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4520 atoms in group subset_H(H2O)
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4530 atoms in group subset_H(H2O)
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4540 atoms in group subset_H(H2O)
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4550 atoms in group subset_H(H2O)
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4560 atoms in group subset_H(H2O)
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4570 atoms in group subset_H(H2O)
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4580 atoms in group subset_H(H2O)
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4590 atoms in group subset_H(H2O)
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4600 atoms in group subset_H(H2O)
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4610 atoms in group subset_H(H2O)
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4620 atoms in group subset_H(H2O)
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4630 atoms in group subset_H(H2O)
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4640 atoms in group subset_H(H2O)
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4650 atoms in group subset_H(H2O)
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4660 atoms in group subset_H(H2O)
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4670 atoms in group subset_H(H2O)
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4680 atoms in group subset_H(H2O)
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4690 atoms in group subset_H(H2O)
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4700 atoms in group subset_H(H2O)
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4710 atoms in group subset_H(H2O)
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4720 atoms in group subset_H(H2O)
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4730 atoms in group subset_H(H2O)
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4740 atoms in group subset_H(H2O)
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4750 atoms in group subset_H(H2O)
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4760 atoms in group subset_H(H2O)
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4770 atoms in group subset_H(H2O)
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4780 atoms in group subset_H(H2O)
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4790 atoms in group subset_H(H2O)
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4800 atoms in group subset_H(H2O)
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4810 atoms in group subset_H(H2O)
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4820 atoms in group subset_H(H2O)
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4830 atoms in group subset_H(H2O)
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4840 atoms in group subset_H(H2O)
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4850 atoms in group subset_H(H2O)
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4860 atoms in group subset_H(H2O)
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4870 atoms in group subset_H(H2O)
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4880 atoms in group subset_H(H2O)
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4890 atoms in group subset_H(H2O)
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4900 atoms in group subset_H(H2O)
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4910 atoms in group subset_H(H2O)
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4920 atoms in group subset_H(H2O)
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4930 atoms in group subset_H(H2O)
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4940 atoms in group subset_H(H2O)
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4950 atoms in group subset_H(H2O)
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4960 atoms in group subset_H(H2O)
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4970 atoms in group subset_H(H2O)
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4980 atoms in group subset_H(H2O)
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4990 atoms in group subset_H(H2O)
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5000 atoms in group subset_H(H2O)
group subset_H(H2O) id 8254 8255 8257 8258 8260 8261 8263 8264 8266 8267
5010 atoms in group subset_H(H2O)
group subset_H(H2O) id 8269 8270 8272 8273 8275 8276 8278 8279 8281 8282
5020 atoms in group subset_H(H2O)
group subset_H(H2O) id 8284 8285 8287 8288 8290 8291 8293 8294 8296 8297
5030 atoms in group subset_H(H2O)
group subset_H(H2O) id 8299 8300 8302 8303 8305 8306 8308 8309 8311 8312
5040 atoms in group subset_H(H2O)
group subset_H(H2O) id 8314 8315 8317 8318 8320 8321 8323 8324 8326 8327
5050 atoms in group subset_H(H2O)
group subset_H(H2O) id 8329 8330 8332 8333 8335 8336 8338 8339 8341 8342
5060 atoms in group subset_H(H2O)
group subset_H(H2O) id 8344 8345 8347 8348 8350 8351 8353 8354 8356 8357
5070 atoms in group subset_H(H2O)
group subset_H(H2O) id 8359 8360 8362 8363 8365 8366 8368 8369 8371 8372
5080 atoms in group subset_H(H2O)
group subset_H(H2O) id 8374 8375 8377 8378 8380 8381 8383 8384 8386 8387
5090 atoms in group subset_H(H2O)
group subset_H(H2O) id 8389 8390 8392 8393 8395 8396 8398 8399 8401 8402
5100 atoms in group subset_H(H2O)
group subset_H(H2O) id 8404 8405 8407 8408 8410 8411 8413 8414 8416 8417
5110 atoms in group subset_H(H2O)
group subset_H(H2O) id 8419 8420 8422 8423 8425 8426 8428 8429 8431 8432
5120 atoms in group subset_H(H2O)
group subset_H(H2O) id 8434 8435 8437 8438 8440 8441 8443 8444 8446 8447
5130 atoms in group subset_H(H2O)
group subset_H(H2O) id 8449 8450 8452 8453 8455 8456 8458 8459 8461 8462
5140 atoms in group subset_H(H2O)
group subset_H(H2O) id 8464 8465 8467 8468 8470 8471 8473 8474 8476 8477
5150 atoms in group subset_H(H2O)
group subset_H(H2O) id 8479 8480 8482 8483 8485 8486 8488 8489 8491 8492
5160 atoms in group subset_H(H2O)
group subset_H(H2O) id 8494 8495 8497 8498 8500 8501 8503 8504 8506 8507
5170 atoms in group subset_H(H2O)
group subset_H(H2O) id 8509 8510 8512 8513 8515 8516 8518 8519 8521 8522
5180 atoms in group subset_H(H2O)
group subset_H(H2O) id 8524 8525 8527 8528 8530 8531 8533 8534 8536 8537
5190 atoms in group subset_H(H2O)
group subset_H(H2O) id 8539 8540 8542 8543 8545 8546 8548 8549 8551 8552
5200 atoms in group subset_H(H2O)
group subset_H(H2O) id 8554 8555 8557 8558 8560 8561 8563 8564 8566 8567
5210 atoms in group subset_H(H2O)
group subset_H(H2O) id 8569 8570 8572 8573 8575 8576 8578 8579 8581 8582
5220 atoms in group subset_H(H2O)
group subset_H(H2O) id 8584 8585 8587 8588 8590 8591 8593 8594 8596 8597
5230 atoms in group subset_H(H2O)
group subset_H(H2O) id 8599 8600 8602 8603 8605 8606 8608 8609 8611 8612
5240 atoms in group subset_H(H2O)
group subset_H(H2O) id 8614 8615 8617 8618 8620 8621 8623 8624 8626 8627
5250 atoms in group subset_H(H2O)
group subset_H(H2O) id 8629 8630 8632 8633 8635 8636 8638 8639 8641 8642
5260 atoms in group subset_H(H2O)
group subset_H(H2O) id 8644 8645 8647 8648 8650 8651 8653 8654 8656 8657
5270 atoms in group subset_H(H2O)
group subset_H(H2O) id 8659 8660 8662 8663 8665 8666 8668 8669 8671 8672
5280 atoms in group subset_H(H2O)
group subset_H(H2O) id 8674 8675 8677 8678 8680 8681 8683 8684 8686 8687
5290 atoms in group subset_H(H2O)
group subset_H(H2O) id 8689 8690 8692 8693 8695 8696 8698 8699 8701 8702
5300 atoms in group subset_H(H2O)
group subset_H(H2O) id 8704 8705 8707 8708 8710 8711 8713 8714 8716 8717
5310 atoms in group subset_H(H2O)
group subset_H(H2O) id 8719 8720 8722 8723 8725 8726 8728 8729 8731 8732
5320 atoms in group subset_H(H2O)
group subset_H(H2O) id 8734 8735 8737 8738 8740 8741 8743 8744 8746 8747
5330 atoms in group subset_H(H2O)
group subset_H(H2O) id 8749 8750 8752 8753 8755 8756 8758 8759 8761 8762
5340 atoms in group subset_H(H2O)
group subset_H(H2O) id 8764 8765 8767 8768 8770 8771 8773 8774 8776 8777
5350 atoms in group subset_H(H2O)
group subset_H(H2O) id 8779 8780 8782 8783 8785 8786 8788 8789 8791 8792
5360 atoms in group subset_H(H2O)
group subset_H(H2O) id 8794 8795 8797 8798 8800 8801 8803 8804 8806 8807
5370 atoms in group subset_H(H2O)
group subset_H(H2O) id 8809 8810 8812 8813 8815 8816 8818 8819 8821 8822
5380 atoms in group subset_H(H2O)
group subset_H(H2O) id 8824 8825 8827 8828 8830 8831 8833 8834 8836 8837
5390 atoms in group subset_H(H2O)
group subset_H(H2O) id 8839 8840 8842 8843 8845 8846 8848 8849 8851 8852
5400 atoms in group subset_H(H2O)
group subset_H(H2O) id 8854 8855 8857 8858 8860 8861 8863 8864 8866 8867
5410 atoms in group subset_H(H2O)
group subset_H(H2O) id 8869 8870 8872 8873 8875 8876 8878 8879 8881 8882
5420 atoms in group subset_H(H2O)
group subset_H(H2O) id 8884 8885 8887 8888 8890 8891 8893 8894 8896 8897
5430 atoms in group subset_H(H2O)
group subset_H(H2O) id 8899 8900 8902 8903 8905 8906 8908 8909 8911 8912
5440 atoms in group subset_H(H2O)
group subset_H(H2O) id 8914 8915 8917 8918 8920 8921 8923 8924 8926 8927
5450 atoms in group subset_H(H2O)
group subset_H(H2O) id 8929 8930 8932 8933 8935 8936 8938 8939 8941 8942
5460 atoms in group subset_H(H2O)
group subset_H(H2O) id 8944 8945 8947 8948 8950 8951 8953 8954 8956 8957
5470 atoms in group subset_H(H2O)
group subset_H(H2O) id 8959 8960 8962 8963 8965 8966 8968 8969 8971 8972
5480 atoms in group subset_H(H2O)
group subset_H(H2O) id 8974 8975 8977 8978 8980 8981 8983 8984 8986 8987
5490 atoms in group subset_H(H2O)
group subset_H(H2O) id 8989 8990 8992 8993 8995 8996 8998 8999 9001 9002
5500 atoms in group subset_H(H2O)
group subset_H(H2O) id 9004 9005 9007 9008 9010 9011 9013 9014 9016 9017
5510 atoms in group subset_H(H2O)
group subset_H(H2O) id 9019 9020 9022 9023 9025 9026 9028 9029 9031 9032
5520 atoms in group subset_H(H2O)
group subset_H(H2O) id 9034 9035 9037 9038 9040 9041 9043 9044 9046 9047
5530 atoms in group subset_H(H2O)
group subset_H(H2O) id 9049 9050 9052 9053 9055 9056 9058 9059 9061 9062
5540 atoms in group subset_H(H2O)
group subset_H(H2O) id 9064 9065 9067 9068 9070 9071 9073 9074 9076 9077
5550 atoms in group subset_H(H2O)
group subset_H(H2O) id 9079 9080 9082 9083 9085 9086 9088 9089 9091 9092
5560 atoms in group subset_H(H2O)
group subset_H(H2O) id 9094 9095 9097 9098 9100 9101 9103 9104 9106 9107
5570 atoms in group subset_H(H2O)
group subset_H(H2O) id 9109 9110 9112 9113 9115 9116 9118 9119 9121 9122
5580 atoms in group subset_H(H2O)
group subset_H(H2O) id 9124 9125 9127 9128 9130 9131 9133 9134 9136 9137
5590 atoms in group subset_H(H2O)
group subset_H(H2O) id 9139 9140 9142 9143 9145 9146 9148 9149 9151 9152
5600 atoms in group subset_H(H2O)
group subset_H(H2O) id 9154 9155 9157 9158 9160 9161 9163 9164 9166 9167
5610 atoms in group subset_H(H2O)
group subset_H(H2O) id 9169 9170 9172 9173 9175 9176 9178 9179 9181 9182
5620 atoms in group subset_H(H2O)
group subset_H(H2O) id 9184 9185 9187 9188
5624 atoms in group subset_H(H2O)
log 2.2_Minimization.out
#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line fast
reset_timestep 0
thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
dump sci all custom 1000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.2557377
grid = 27 27 54
stencil order = 5
estimated absolute RMS force accuracy = 0.0032430487
estimated relative force accuracy = 9.7663448e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8000 2916
generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 5 5 13
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 14.17 | 14.28 | 14.43 Mbytes
Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
0 5965.2442 30742.777 135164.3 93962.523 1.2789064 -133826.87 -140896.28 -130769.77 2336.6789 -10895.52 -3246.3798 111157.19 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 4.3200998e-12 4.5474735e-12 1.9326762e-11
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
Exceeded microiterations, alpha = 0.000241372, slope is -2268232.030824074, started at -12570302.237839866
29 16012.001 23290.213 21596.27 93962.523 1.2789064 -24452.54 -21908.315 -18427.956 570.18205 1550.4504 -798.6253 -108046.95 32.7352 32.7352 87.684872 1.5707963 1.5707963 1.5707963 1.9326762e-12 -1.1368684e-12 2.2737368e-12
Loop time of 2.44797 on 16 procs for 29 steps with 9188 atoms
99.1% CPU use with 16 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = linesearch alpha is zero
Energy initial, next-to-last, final =
111157.190545811 -106634.49480817 -108046.951367164
Force two-norm initial, final = 30742.777 23290.213
Force max component initial, final = 5965.2442 16012.001
Final line search alpha, max atom move = 2.3460981e-05 0.37565724
Iterations, force evaluations = 29 202
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.573 | 1.7095 | 1.8353 | 5.6 | 69.83
Bond | 0.0061834 | 0.0066671 | 0.0071746 | 0.3 | 0.27
Kspace | 0.35354 | 0.47997 | 0.61598 | 10.6 | 19.61
Neigh | 0.14103 | 0.14112 | 0.1413 | 0.0 | 5.76
Comm | 0.091566 | 0.093533 | 0.095176 | 0.4 | 3.82
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.01718 | | | 0.70
Nlocal: 574.25 ave 601 max 544 min
Histogram: 2 2 1 1 2 0 0 3 3 2
Nghost: 9045.88 ave 9163 max 8884 min
Histogram: 2 0 0 2 1 4 1 2 3 1
Neighs: 322621 ave 348839 max 296696 min
Histogram: 2 1 2 2 0 2 4 1 0 2
Total # of neighbors = 5161943
Ave neighs/atom = 561.81356
Ave special neighs/atom = 1.9037875
Neighbor list builds = 15
Dangerous builds = 4
undump sci
log 2.3_Velocities.out
#-------------------------------------------------------------------------------
# Stage 2.3: Set the initial velocities for $T
#-------------------------------------------------------------------------------
velocity all create 298.2 72489 dist gaussian mom yes rot no
log 2.4_NVT.out
#-------------------------------------------------------------------------------
# Stage 2.4: NVT integration for 2 ns with a timestep of 1 fs
# Temperature 298.2 K
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 2 b 2
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2812 = # of frozen angles
find clusters CPU = 0.001 seconds
reset_timestep 0
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo ${Nthermo}
thermo 0
fix 1 movable nvt temp 298.2 298.2 100 drag 0.0
fix 2 movable ave/time 1 200000 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1
fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt
restart 2000000 2.4.restart
dump sci all custom 200000 2.4.xyz id mol type q xs ys zs
timestep 1
run 2000000
PPPM initialization ...
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.2557377
grid = 27 27 54
stencil order = 5
estimated absolute RMS force accuracy = 0.0032430487
estimated relative force accuracy = 9.7663448e-06
using double precision KISS FFT
3d grid and FFT values/proc = 8000 2916
generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
SHAKE stats (type/ave/delta/count) on step 0
2 0.992743 0.752798 8436
2 96.6024 39.773 2812
Per MPI rank memory allocation (min/avg/max) = 13.92 | 14.03 | 14.18 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 24554.333 93962.523 1.2789064 429.73544 369.51207 354.0537 0 0 24972.134 64435.033 -220.49494 -203923.09 -113792.35 8166.1181
SHAKE stats (type/ave/delta/count) on step 50000
2 0.97 1.11361e-06 8436
2 103.7 9.36979e-05 2812
SHAKE stats (type/ave/delta/count) on step 100000
2 0.97 1.18448e-06 8436
2 103.7 0.000100736 2812
SHAKE stats (type/ave/delta/count) on step 150000
2 0.97 1.1296e-06 8436
2 103.7 0.000101381 2812
SHAKE stats (type/ave/delta/count) on step 200000
2 0.97 1.19899e-06 8436
2 103.7 9.17686e-05 2812
SHAKE stats (type/ave/delta/count) on step 250000
2 0.97 9.94734e-07 8436
2 103.7 8.69421e-05 2812
SHAKE stats (type/ave/delta/count) on step 300000
2 0.97 1.30138e-06 8436
2 103.7 9.14207e-05 2812
SHAKE stats (type/ave/delta/count) on step 350000
2 0.97 1.18948e-06 8436
2 103.7 9.82604e-05 2812
SHAKE stats (type/ave/delta/count) on step 400000
2 0.97 1.21406e-06 8436
2 103.7 0.000104096 2812
SHAKE stats (type/ave/delta/count) on step 450000
2 0.97 1.23807e-06 8436
2 103.7 9.38467e-05 2812
SHAKE stats (type/ave/delta/count) on step 500000
2 0.97 1.21409e-06 8436
2 103.7 9.28918e-05 2812
SHAKE stats (type/ave/delta/count) on step 550000
2 0.97 1.56521e-06 8436
2 103.7 0.000106609 2812
SHAKE stats (type/ave/delta/count) on step 600000
2 0.97 1.78265e-06 8436
2 103.7 0.000117609 2812
SHAKE stats (type/ave/delta/count) on step 650000
2 0.97 1.50347e-06 8436
2 103.7 9.6015e-05 2812
SHAKE stats (type/ave/delta/count) on step 700000
2 0.97 1.16298e-06 8436
2 103.7 0.000106746 2812
SHAKE stats (type/ave/delta/count) on step 750000
2 0.97 1.37701e-06 8436
2 103.7 9.74288e-05 2812
SHAKE stats (type/ave/delta/count) on step 800000
2 0.97 1.36784e-06 8436
2 103.7 0.000100405 2812
SHAKE stats (type/ave/delta/count) on step 850000
2 0.97 1.22288e-06 8436
2 103.7 9.12062e-05 2812
SHAKE stats (type/ave/delta/count) on step 900000
2 0.97 1.02429e-06 8436
2 103.7 0.000101854 2812
SHAKE stats (type/ave/delta/count) on step 950000
2 0.97 1.20741e-06 8436
2 103.7 9.1817e-05 2812
SHAKE stats (type/ave/delta/count) on step 1000000
2 0.97 1.18464e-06 8436
2 103.7 9.07524e-05 2812
SHAKE stats (type/ave/delta/count) on step 1050000
2 0.97 1.78543e-06 8436
2 103.7 0.000139137 2812
SHAKE stats (type/ave/delta/count) on step 1100000
2 0.97 1.28496e-06 8436
2 103.7 9.81142e-05 2812
SHAKE stats (type/ave/delta/count) on step 1150000
2 0.97 1.39862e-06 8436
2 103.7 0.000110183 2812
SHAKE stats (type/ave/delta/count) on step 1200000
2 0.97 1.28141e-06 8436
2 103.7 0.000104359 2812
SHAKE stats (type/ave/delta/count) on step 1250000
2 0.97 1.90778e-06 8436
2 103.7 0.000112799 2812
SHAKE stats (type/ave/delta/count) on step 1300000
2 0.97 1.5079e-06 8436
2 103.7 0.000106267 2812
SHAKE stats (type/ave/delta/count) on step 1350000
2 0.97 1.39171e-06 8436
2 103.7 0.00010803 2812
SHAKE stats (type/ave/delta/count) on step 1400000
2 0.97 1.20809e-06 8436
2 103.7 9.76712e-05 2812
SHAKE stats (type/ave/delta/count) on step 1450000
2 0.97 1.12478e-06 8436
2 103.7 9.87808e-05 2812
SHAKE stats (type/ave/delta/count) on step 1500000
2 0.97 1.2679e-06 8436
2 103.7 0.000111549 2812
SHAKE stats (type/ave/delta/count) on step 1550000
2 0.97 1.24903e-06 8436
2 103.7 9.8847e-05 2812
SHAKE stats (type/ave/delta/count) on step 1600000
2 0.97 1.44408e-06 8436
2 103.7 9.34618e-05 2812
SHAKE stats (type/ave/delta/count) on step 1650000
2 0.97 1.33934e-06 8436
2 103.7 9.96517e-05 2812
SHAKE stats (type/ave/delta/count) on step 1700000
2 0.97 1.50295e-06 8436
2 103.7 0.000108509 2812