./Stage_2/input.dat output for 780: Na2SO4-0.5m-step 1-npt2ns-nvt2ns
Status:
finished
# This is the control script for LAMMPS.
echo both
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
include parameters.dat
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
group fixed subtract all movable
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_Na id 1 2 3 4 5 6 7 8 9 10
group subset_Na id 11 12 13 14 15 16 17 18 19 20
group subset_Na id 21 22 23 24 25 26 27 28 29 30
group subset_Na id 31 32 33 34 35 36 37 38 39 40
group subset_O(H2O) id 41 44 47 50 53 56 59 62 65 68
group subset_O(H2O) id 71 74 77 80 83 86 89 92 95 98
group subset_O(H2O) id 101 104 107 110 113 116 119 122 125 128
group subset_O(H2O) id 131 134 137 140 143 146 149 152 155 158
group subset_O(H2O) id 161 164 167 170 173 176 179 182 185 188
group subset_O(H2O) id 191 194 197 200 203 206 209 212 215 218
group subset_O(H2O) id 221 224 227 230 233 236 239 242 245 248
group subset_O(H2O) id 251 254 257 260 263 266 269 272 275 278
group subset_O(H2O) id 281 284 287 290 293 296 299 302 305 308
group subset_O(H2O) id 311 314 317 320 323 326 329 332 335 338
group subset_O(H2O) id 341 344 347 350 353 356 359 362 365 368
group subset_O(H2O) id 371 374 377 380 383 386 389 392 395 398
group subset_O(H2O) id 401 404 407 410 413 416 419 422 425 428
group subset_O(H2O) id 431 434 437 440 443 446 449 452 455 458
group subset_O(H2O) id 461 464 467 470 473 476 479 482 485 488
group subset_O(H2O) id 491 494 497 500 503 506 509 512 515 518
group subset_O(H2O) id 521 524 527 530 533 536 539 542 545 548
group subset_O(H2O) id 551 554 557 560 563 566 569 572 575 578
group subset_O(H2O) id 581 584 587 590 593 596 599 602 605 608
group subset_O(H2O) id 611 614 617 620 623 626 629 632 635 638
group subset_O(H2O) id 641 644 647 650 653 656 659 662 665 668
group subset_O(H2O) id 671 674 677 680 683 686 689 692 695 698
group subset_O(H2O) id 701 704 707 710 713 716 719 722 725 728
group subset_O(H2O) id 731 734 737 740 743 746 749 752 755 758
group subset_O(H2O) id 761 764 767 770 773 776 779 782 785 788
group subset_O(H2O) id 791 794 797 800 803 806 809 812 815 818
group subset_O(H2O) id 821 824 827 830 833 836 839 842 845 848
group subset_O(H2O) id 851 854 857 860 863 866 869 872 875 878
group subset_O(H2O) id 881 884 887 890 893 896 899 902 905 908
group subset_O(H2O) id 911 914 917 920 923 926 929 932 935 938
group subset_O(H2O) id 941 944 947 950 953 956 959 962 965 968
group subset_O(H2O) id 971 974 977 980 983 986 989 992 995 998
group subset_O(H2O) id 1001 1004 1007 1010 1013 1016 1019 1022 1025 1028
group subset_O(H2O) id 1031 1034 1037 1040 1043 1046 1049 1052 1055 1058
group subset_O(H2O) id 1061 1064 1067 1070 1073 1076 1079 1082 1085 1088
group subset_O(H2O) id 1091 1094 1097 1100 1103 1106 1109 1112 1115 1118
group subset_O(H2O) id 1121 1124 1127 1130 1133 1136 1139 1142 1145 1148
group subset_O(H2O) id 1151 1154 1157 1160 1163 1166 1169 1172 1175 1178
group subset_O(H2O) id 1181 1184 1187 1190 1193 1196 1199 1202 1205 1208
group subset_O(H2O) id 1211 1214 1217 1220 1223 1226 1229 1232 1235 1238
group subset_O(H2O) id 1241 1244 1247 1250 1253 1256 1259 1262 1265 1268
group subset_O(H2O) id 1271 1274 1277 1280 1283 1286 1289 1292 1295 1298
group subset_O(H2O) id 1301 1304 1307 1310 1313 1316 1319 1322 1325 1328
group subset_O(H2O) id 1331 1334 1337 1340 1343 1346 1349 1352 1355 1358
group subset_O(H2O) id 1361 1364 1367 1370 1373 1376 1379 1382 1385 1388
group subset_O(H2O) id 1391 1394 1397 1400 1403 1406 1409 1412 1415 1418
group subset_O(H2O) id 1421 1424 1427 1430 1433 1436 1439 1442 1445 1448
group subset_O(H2O) id 1451 1454 1457 1460 1463 1466 1469 1472 1475 1478
group subset_O(H2O) id 1481 1484 1487 1490 1493 1496 1499 1502 1505 1508
group subset_O(H2O) id 1511 1514 1517 1520 1523 1526 1529 1532 1535 1538
group subset_O(H2O) id 1541 1544 1547 1550 1553 1556 1559 1562 1565 1568
group subset_O(H2O) id 1571 1574 1577 1580 1583 1586 1589 1592 1595 1598
group subset_O(H2O) id 1601 1604 1607 1610 1613 1616 1619 1622 1625 1628
group subset_O(H2O) id 1631 1634 1637 1640 1643 1646 1649 1652 1655 1658
group subset_O(H2O) id 1661 1664 1667 1670 1673 1676 1679 1682 1685 1688
group subset_O(H2O) id 1691 1694 1697 1700 1703 1706 1709 1712 1715 1718
group subset_O(H2O) id 1721 1724 1727 1730 1733 1736 1739 1742 1745 1748
group subset_O(H2O) id 1751 1754 1757 1760 1763 1766 1769 1772 1775 1778
group subset_O(H2O) id 1781 1784 1787 1790 1793 1796 1799 1802 1805 1808
group subset_O(H2O) id 1811 1814 1817 1820 1823 1826 1829 1832 1835 1838
group subset_O(H2O) id 1841 1844 1847 1850 1853 1856 1859 1862 1865 1868
group subset_O(H2O) id 1871 1874 1877 1880 1883 1886 1889 1892 1895 1898
group subset_O(H2O) id 1901 1904 1907 1910 1913 1916 1919 1922 1925 1928
group subset_O(H2O) id 1931 1934 1937 1940 1943 1946 1949 1952 1955 1958
group subset_O(H2O) id 1961 1964 1967 1970 1973 1976 1979 1982 1985 1988
group subset_O(H2O) id 1991 1994 1997 2000 2003 2006 2009 2012 2015 2018
group subset_O(H2O) id 2021 2024 2027 2030 2033 2036 2039 2042 2045 2048
group subset_O(H2O) id 2051 2054 2057 2060 2063 2066 2069 2072 2075 2078
group subset_O(H2O) id 2081 2084 2087 2090 2093 2096 2099 2102 2105 2108
group subset_O(H2O) id 2111 2114 2117 2120 2123 2126 2129 2132 2135 2138
group subset_O(H2O) id 2141 2144 2147 2150 2153 2156 2159 2162 2165 2168
group subset_O(H2O) id 2171 2174 2177 2180 2183 2186 2189 2192 2195 2198
group subset_O(H2O) id 2201 2204 2207 2210 2213 2216 2219 2222 2225 2228
group subset_O(H2O) id 2231 2234 2237 2240 2243 2246 2249 2252 2255 2258
group subset_O(H2O) id 2261 2264 2267 2270 2273 2276 2279 2282 2285 2288
group subset_O(H2O) id 2291 2294 2297 2300 2303 2306 2309 2312 2315 2318
group subset_O(H2O) id 2321 2324 2327 2330 2333 2336 2339 2342 2345 2348
group subset_O(H2O) id 2351 2354 2357 2360 2363 2366 2369 2372 2375 2378
group subset_O(H2O) id 2381 2384 2387 2390 2393 2396 2399 2402 2405 2408
group subset_O(H2O) id 2411 2414 2417 2420 2423 2426 2429 2432 2435 2438
group subset_O(H2O) id 2441 2444 2447 2450 2453 2456 2459 2462 2465 2468
group subset_O(H2O) id 2471 2474 2477 2480 2483 2486 2489 2492 2495 2498
group subset_O(H2O) id 2501 2504 2507 2510 2513 2516 2519 2522 2525 2528
group subset_O(H2O) id 2531 2534 2537 2540 2543 2546 2549 2552 2555 2558
group subset_O(H2O) id 2561 2564 2567 2570 2573 2576 2579 2582 2585 2588
group subset_O(H2O) id 2591 2594 2597 2600 2603 2606 2609 2612 2615 2618
group subset_O(H2O) id 2621 2624 2627 2630 2633 2636 2639 2642 2645 2648
group subset_O(H2O) id 2651 2654 2657 2660 2663 2666 2669 2672 2675 2678
group subset_O(H2O) id 2681 2684 2687 2690 2693 2696 2699 2702 2705 2708
group subset_O(H2O) id 2711 2714 2717 2720 2723 2726 2729 2732 2735 2738
group subset_O(H2O) id 2741 2744 2747 2750 2753 2756 2759 2762 2765 2768
group subset_O(H2O) id 2771 2774 2777 2780 2783 2786 2789 2792 2795 2798
group subset_O(H2O) id 2801 2804 2807 2810 2813 2816 2819 2822 2825 2828
group subset_O(H2O) id 2831 2834 2837 2840 2843 2846 2849 2852 2855 2858
group subset_O(H2O) id 2861 2864 2867 2870 2873 2876 2879 2882 2885 2888
group subset_O(H2O) id 2891 2894 2897 2900 2903 2906 2909 2912 2915 2918
group subset_O(H2O) id 2921 2924 2927 2930 2933 2936 2939 2942 2945 2948
group subset_O(H2O) id 2951 2954 2957 2960 2963 2966 2969 2972 2975 2978
group subset_O(H2O) id 2981 2984 2987 2990 2993 2996 2999 3002 3005 3008
group subset_O(H2O) id 3011 3014 3017 3020 3023 3026 3029 3032 3035 3038
group subset_O(H2O) id 3041 3044 3047 3050 3053 3056 3059 3062 3065 3068
group subset_O(H2O) id 3071 3074 3077 3080 3083 3086 3089 3092 3095 3098
group subset_O(H2O) id 3101 3104 3107 3110 3113 3116 3119 3122 3125 3128
group subset_O(H2O) id 3131 3134 3137 3140 3143 3146 3149 3152 3155 3158
group subset_O(H2O) id 3161 3164 3167 3170 3173 3176 3179 3182 3185 3188
group subset_O(H2O) id 3191 3194 3197 3200 3203 3206 3209 3212 3215 3218
group subset_O(H2O) id 3221 3224 3227 3230 3233 3236 3239 3242 3245 3248
group subset_O(H2O) id 3251 3254 3257 3260 3263 3266 3269 3272 3275 3278
group subset_O(H2O) id 3281 3284 3287 3290 3293 3296 3299 3302 3305 3308
group subset_O(H2O) id 3311 3314 3317 3320 3323 3326 3329 3332 3335 3338
group subset_O(H2O) id 3341 3344 3347 3350 3353 3356 3359 3362 3365 3368
group subset_O(H2O) id 3371 3374 3377 3380 3383 3386 3389 3392 3395 3398
group subset_O(H2O) id 3401 3404 3407 3410 3413 3416 3419 3422 3425 3428
group subset_O(H2O) id 3431 3434 3437 3440 3443 3446 3449 3452 3455 3458
group subset_O(H2O) id 3461 3464 3467 3470 3473 3476 3479 3482 3485 3488
group subset_O(H2O) id 3491 3494 3497 3500 3503 3506 3509 3512 3515 3518
group subset_O(H2O) id 3521 3524 3527 3530 3533 3536 3539 3542 3545 3548
group subset_O(H2O) id 3551 3554 3557 3560 3563 3566 3569 3572 3575 3578
group subset_O(H2O) id 3581 3584 3587 3590 3593 3596 3599 3602 3605 3608
group subset_O(H2O) id 3611 3614 3617 3620 3623 3626 3629 3632 3635 3638
group subset_O(H2O) id 3641 3644 3647 3650 3653 3656 3659 3662 3665 3668
group subset_O(H2O) id 3671 3674 3677 3680 3683 3686 3689 3692 3695 3698
group subset_O(H2O) id 3701 3704 3707 3710 3713 3716 3719 3722 3725 3728
group subset_O(H2O) id 3731 3734 3737 3740 3743 3746 3749 3752 3755 3758
group subset_O(H2O) id 3761 3764 3767 3770 3773 3776 3779 3782 3785 3788
group subset_O(H2O) id 3791 3794 3797 3800 3803 3806 3809 3812 3815 3818
group subset_O(H2O) id 3821 3824 3827 3830 3833 3836 3839 3842 3845 3848
group subset_O(H2O) id 3851 3854 3857 3860 3863 3866 3869 3872 3875 3878
group subset_O(H2O) id 3881 3884 3887 3890 3893 3896 3899 3902 3905 3908
group subset_O(H2O) id 3911 3914 3917 3920 3923 3926 3929 3932 3935 3938
group subset_O(H2O) id 3941 3944 3947 3950 3953 3956 3959 3962 3965 3968
group subset_O(H2O) id 3971 3974 3977 3980 3983 3986 3989 3992 3995 3998
group subset_O(H2O) id 4001 4004 4007 4010 4013 4016 4019 4022 4025 4028
group subset_O(H2O) id 4031 4034 4037 4040 4043 4046 4049 4052 4055 4058
group subset_O(H2O) id 4061 4064 4067 4070 4073 4076 4079 4082 4085 4088
group subset_O(H2O) id 4091 4094 4097 4100 4103 4106 4109 4112 4115 4118
group subset_O(H2O) id 4121 4124 4127 4130 4133 4136 4139 4142 4145 4148
group subset_O(H2O) id 4151 4154 4157 4160 4163 4166 4169 4172 4175 4178
group subset_O(H2O) id 4181 4184 4187 4190 4193 4196 4199 4202 4205 4208
group subset_O(H2O) id 4211 4214 4217 4220 4223 4226 4229 4232 4235 4238
group subset_O(H2O) id 4241 4244 4247 4250 4253 4256 4259 4262 4265 4268
group subset_O(H2O) id 4271 4274 4277 4280 4283 4286 4289 4292 4295 4298
group subset_O(H2O) id 4301 4304 4307 4310 4313 4316 4319 4322 4325 4328
group subset_O(H2O) id 4331 4334 4337 4340 4343 4346 4349 4352 4355 4358
group subset_O(H2O) id 4361 4364 4367 4370 4373 4376 4379 4382 4385 4388
group subset_O(H2O) id 4391 4394 4397 4400 4403 4406 4409 4412 4415 4418
group subset_O(H2O) id 4421 4424 4427 4430 4433 4436 4439 4442 4445 4448
group subset_O(H2O) id 4451 4454 4457 4460 4463 4466 4469 4472 4475 4478
group subset_O(H2O) id 4481 4484 4487 4490 4493 4496 4499 4502 4505 4508
group subset_O(H2O) id 4511 4514 4517 4520 4523 4526 4529 4532 4535 4538
group subset_O(H2O) id 4541 4544 4547 4550 4553 4556 4559 4562 4565 4568
group subset_O(H2O) id 4571 4574 4577 4580 4583 4586 4589 4592 4595 4598
group subset_O(H2O) id 4601 4604 4607 4610 4613 4616 4619 4622 4625 4628
group subset_O(H2O) id 4631 4634 4637 4640 4643 4646 4649 4652 4655 4658
group subset_O(H2O) id 4661 4664 4667 4670 4673 4676 4679 4682 4685 4688
group subset_O(H2O) id 4691 4694 4697 4700 4703 4706 4709 4712 4715 4718
group subset_O(H2O) id 4721 4724 4727 4730 4733 4736 4739 4742 4745 4748
group subset_O(H2O) id 4751 4754 4757 4760 4763 4766 4769 4772 4775 4778
group subset_O(H2O) id 4781 4784 4787 4790 4793 4796 4799 4802 4805 4808
group subset_O(H2O) id 4811 4814 4817 4820 4823 4826 4829 4832 4835 4838
group subset_O(H2O) id 4841 4844 4847 4850 4853 4856 4859 4862 4865 4868
group subset_O(H2O) id 4871 4874 4877 4880 4883 4886 4889 4892 4895 4898
group subset_O(H2O) id 4901 4904 4907 4910 4913 4916 4919 4922 4925 4928
group subset_O(H2O) id 4931 4934 4937 4940 4943 4946 4949 4952 4955 4958
group subset_O(H2O) id 4961 4964 4967 4970 4973 4976 4979 4982 4985 4988
group subset_O(H2O) id 4991 4994 4997 5000 5003 5006 5009 5012 5015 5018
group subset_O(H2O) id 5021 5024 5027 5030 5033 5036 5039 5042 5045 5048
group subset_O(H2O) id 5051 5054 5057 5060 5063 5066 5069 5072 5075 5078
group subset_O(H2O) id 5081 5084 5087 5090 5093 5096 5099 5102 5105 5108
group subset_O(H2O) id 5111 5114 5117 5120 5123 5126 5129 5132 5135 5138
group subset_O(H2O) id 5141 5144 5147 5150 5153 5156 5159 5162 5165 5168
group subset_O(H2O) id 5171 5174 5177 5180 5183 5186 5189 5192 5195 5198
group subset_O(H2O) id 5201 5204 5207 5210 5213 5216 5219 5222 5225 5228
group subset_O(H2O) id 5231 5234 5237 5240 5243 5246 5249 5252 5255 5258
group subset_O(H2O) id 5261 5264 5267 5270 5273 5276 5279 5282 5285 5288
group subset_O(H2O) id 5291 5294 5297 5300 5303 5306 5309 5312 5315 5318
group subset_O(H2O) id 5321 5324 5327 5330 5333 5336 5339 5342 5345 5348
group subset_O(H2O) id 5351 5354 5357 5360 5363 5366 5369 5372 5375 5378
group subset_O(H2O) id 5381 5384 5387 5390 5393 5396 5399 5402 5405 5408
group subset_O(H2O) id 5411 5414 5417 5420 5423 5426 5429 5432 5435 5438
group subset_O(H2O) id 5441 5444 5447 5450 5453 5456 5459 5462 5465 5468
group subset_O(H2O) id 5471 5474 5477 5480 5483 5486 5489 5492 5495 5498
group subset_O(H2O) id 5501 5504 5507 5510 5513 5516 5519 5522 5525 5528
group subset_O(H2O) id 5531 5534 5537 5540 5543 5546 5549 5552 5555 5558
group subset_O(H2O) id 5561 5564 5567 5570 5573 5576 5579 5582 5585 5588
group subset_O(H2O) id 5591 5594 5597 5600 5603 5606 5609 5612 5615 5618
group subset_O(H2O) id 5621 5624 5627 5630 5633 5636 5639 5642 5645 5648
group subset_O(H2O) id 5651 5654 5657 5660 5663 5666 5669 5672 5675 5678
group subset_O(H2O) id 5681 5684 5687 5690 5693 5696 5699 5702 5705 5708
group subset_O(H2O) id 5711 5714 5717 5720 5723 5726 5729 5732 5735 5738
group subset_O(H2O) id 5741 5744 5747 5750 5753 5756 5759 5762 5765 5768
group subset_O(H2O) id 5771 5774 5777 5780 5783 5786 5789 5792 5795 5798
group subset_O(H2O) id 5801 5804 5807 5810 5813 5816 5819 5822 5825 5828
group subset_O(H2O) id 5831 5834 5837 5840 5843 5846 5849 5852 5855 5858
group subset_O(H2O) id 5861 5864 5867 5870 5873 5876 5879 5882 5885 5888
group subset_O(H2O) id 5891 5894 5897 5900 5903 5906 5909 5912 5915 5918
group subset_O(H2O) id 5921 5924 5927 5930 5933 5936 5939 5942 5945 5948
group subset_O(H2O) id 5951 5954 5957 5960 5963 5966 5969 5972 5975 5978
group subset_O(H2O) id 5981 5984 5987 5990 5993 5996 5999 6002 6005 6008
group subset_O(H2O) id 6011 6014 6017 6020 6023 6026 6029 6032 6035 6038
group subset_O(H2O) id 6041 6044 6047 6050 6053 6056 6059 6062 6065 6068
group subset_O(H2O) id 6071 6074 6077 6080 6083 6086 6089 6092 6095 6098
group subset_O(H2O) id 6101 6104 6107 6110 6113 6116 6119 6122 6125 6128
group subset_O(H2O) id 6131 6134 6137 6140 6143 6146 6149 6152 6155 6158
group subset_O(H2O) id 6161 6164 6167 6170 6173 6176 6179 6182 6185 6188
group subset_O(H2O) id 6191 6194 6197 6200 6203 6206 6209 6212 6215 6218
group subset_O(H2O) id 6221 6224 6227 6230 6233 6236 6239 6242 6245 6248
group subset_O(H2O) id 6251 6254 6257 6260 6263 6266 6269 6272 6275 6278
group subset_O(H2O) id 6281 6284 6287 6290 6293 6296 6299 6302 6305 6308
group subset_O(H2O) id 6311 6314 6317 6320 6323 6326 6329 6332 6335 6338
group subset_O(H2O) id 6341 6344 6347 6350 6353 6356 6359 6362 6365 6368
group subset_O(H2O) id 6371 6374 6377 6380 6383 6386 6389 6392 6395 6398
group subset_O(H2O) id 6401 6404 6407 6410 6413 6416 6419 6422 6425 6428
group subset_O(H2O) id 6431 6434 6437 6440 6443 6446 6449 6452 6455 6458
group subset_O(H2O) id 6461 6464 6467 6470 6473 6476 6479 6482 6485 6488
group subset_O(H2O) id 6491 6494 6497 6500 6503 6506 6509 6512 6515 6518
group subset_O(H2O) id 6521 6524 6527 6530 6533 6536 6539 6542 6545 6548
group subset_O(H2O) id 6551 6554 6557 6560 6563 6566 6569 6572 6575 6578
group subset_O(H2O) id 6581 6584 6587 6590 6593 6596 6599 6602 6605 6608
group subset_O(H2O) id 6611 6614 6617 6620 6623 6626 6629 6632 6635 6638
group subset_O(H2O) id 6641 6644 6647 6650 6653 6656 6659 6662 6665 6668
group subset_O(H2O) id 6671 6674 6677 6680 6683 6686 6689 6692 6695 6698
group subset_H(H2O) id 42 43 45 46 48 49 51 52 54 55
group subset_H(H2O) id 57 58 60 61 63 64 66 67 69 70
group subset_H(H2O) id 72 73 75 76 78 79 81 82 84 85
group subset_H(H2O) id 87 88 90 91 93 94 96 97 99 100
group subset_H(H2O) id 102 103 105 106 108 109 111 112 114 115
group subset_H(H2O) id 117 118 120 121 123 124 126 127 129 130
group subset_H(H2O) id 132 133 135 136 138 139 141 142 144 145
group subset_H(H2O) id 147 148 150 151 153 154 156 157 159 160
group subset_H(H2O) id 162 163 165 166 168 169 171 172 174 175
group subset_H(H2O) id 177 178 180 181 183 184 186 187 189 190
group subset_H(H2O) id 192 193 195 196 198 199 201 202 204 205
group subset_H(H2O) id 207 208 210 211 213 214 216 217 219 220
group subset_H(H2O) id 222 223 225 226 228 229 231 232 234 235
group subset_H(H2O) id 237 238 240 241 243 244 246 247 249 250
group subset_H(H2O) id 252 253 255 256 258 259 261 262 264 265
group subset_H(H2O) id 267 268 270 271 273 274 276 277 279 280
group subset_H(H2O) id 282 283 285 286 288 289 291 292 294 295
group subset_H(H2O) id 297 298 300 301 303 304 306 307 309 310
group subset_H(H2O) id 312 313 315 316 318 319 321 322 324 325
group subset_H(H2O) id 327 328 330 331 333 334 336 337 339 340
group subset_H(H2O) id 342 343 345 346 348 349 351 352 354 355
group subset_H(H2O) id 357 358 360 361 363 364 366 367 369 370
group subset_H(H2O) id 372 373 375 376 378 379 381 382 384 385
group subset_H(H2O) id 387 388 390 391 393 394 396 397 399 400
group subset_H(H2O) id 402 403 405 406 408 409 411 412 414 415
group subset_H(H2O) id 417 418 420 421 423 424 426 427 429 430
group subset_H(H2O) id 432 433 435 436 438 439 441 442 444 445
group subset_H(H2O) id 447 448 450 451 453 454 456 457 459 460
group subset_H(H2O) id 462 463 465 466 468 469 471 472 474 475
group subset_H(H2O) id 477 478 480 481 483 484 486 487 489 490
group subset_H(H2O) id 492 493 495 496 498 499 501 502 504 505
group subset_H(H2O) id 507 508 510 511 513 514 516 517 519 520
group subset_H(H2O) id 522 523 525 526 528 529 531 532 534 535
group subset_H(H2O) id 537 538 540 541 543 544 546 547 549 550
group subset_H(H2O) id 552 553 555 556 558 559 561 562 564 565
group subset_H(H2O) id 567 568 570 571 573 574 576 577 579 580
group subset_H(H2O) id 582 583 585 586 588 589 591 592 594 595
group subset_H(H2O) id 597 598 600 601 603 604 606 607 609 610
group subset_H(H2O) id 612 613 615 616 618 619 621 622 624 625
group subset_H(H2O) id 627 628 630 631 633 634 636 637 639 640
group subset_H(H2O) id 642 643 645 646 648 649 651 652 654 655
group subset_H(H2O) id 657 658 660 661 663 664 666 667 669 670
group subset_H(H2O) id 672 673 675 676 678 679 681 682 684 685
group subset_H(H2O) id 687 688 690 691 693 694 696 697 699 700
group subset_H(H2O) id 702 703 705 706 708 709 711 712 714 715
group subset_H(H2O) id 717 718 720 721 723 724 726 727 729 730
group subset_H(H2O) id 732 733 735 736 738 739 741 742 744 745
group subset_H(H2O) id 747 748 750 751 753 754 756 757 759 760
group subset_H(H2O) id 762 763 765 766 768 769 771 772 774 775
group subset_H(H2O) id 777 778 780 781 783 784 786 787 789 790
group subset_H(H2O) id 792 793 795 796 798 799 801 802 804 805
group subset_H(H2O) id 807 808 810 811 813 814 816 817 819 820
group subset_H(H2O) id 822 823 825 826 828 829 831 832 834 835
group subset_H(H2O) id 837 838 840 841 843 844 846 847 849 850
group subset_H(H2O) id 852 853 855 856 858 859 861 862 864 865
group subset_H(H2O) id 867 868 870 871 873 874 876 877 879 880
group subset_H(H2O) id 882 883 885 886 888 889 891 892 894 895
group subset_H(H2O) id 897 898 900 901 903 904 906 907 909 910
group subset_H(H2O) id 912 913 915 916 918 919 921 922 924 925
group subset_H(H2O) id 927 928 930 931 933 934 936 937 939 940
group subset_H(H2O) id 942 943 945 946 948 949 951 952 954 955
group subset_H(H2O) id 957 958 960 961 963 964 966 967 969 970
group subset_H(H2O) id 972 973 975 976 978 979 981 982 984 985
group subset_H(H2O) id 987 988 990 991 993 994 996 997 999 1000
group subset_H(H2O) id 1002 1003 1005 1006 1008 1009 1011 1012 1014 1015
group subset_H(H2O) id 1017 1018 1020 1021 1023 1024 1026 1027 1029 1030
group subset_H(H2O) id 1032 1033 1035 1036 1038 1039 1041 1042 1044 1045
group subset_H(H2O) id 1047 1048 1050 1051 1053 1054 1056 1057 1059 1060
group subset_H(H2O) id 1062 1063 1065 1066 1068 1069 1071 1072 1074 1075
group subset_H(H2O) id 1077 1078 1080 1081 1083 1084 1086 1087 1089 1090
group subset_H(H2O) id 1092 1093 1095 1096 1098 1099 1101 1102 1104 1105
group subset_H(H2O) id 1107 1108 1110 1111 1113 1114 1116 1117 1119 1120
group subset_H(H2O) id 1122 1123 1125 1126 1128 1129 1131 1132 1134 1135
group subset_H(H2O) id 1137 1138 1140 1141 1143 1144 1146 1147 1149 1150
group subset_H(H2O) id 1152 1153 1155 1156 1158 1159 1161 1162 1164 1165
group subset_H(H2O) id 1167 1168 1170 1171 1173 1174 1176 1177 1179 1180
group subset_H(H2O) id 1182 1183 1185 1186 1188 1189 1191 1192 1194 1195
group subset_H(H2O) id 1197 1198 1200 1201 1203 1204 1206 1207 1209 1210
group subset_H(H2O) id 1212 1213 1215 1216 1218 1219 1221 1222 1224 1225
group subset_H(H2O) id 1227 1228 1230 1231 1233 1234 1236 1237 1239 1240
group subset_H(H2O) id 1242 1243 1245 1246 1248 1249 1251 1252 1254 1255
group subset_H(H2O) id 1257 1258 1260 1261 1263 1264 1266 1267 1269 1270
group subset_H(H2O) id 1272 1273 1275 1276 1278 1279 1281 1282 1284 1285
group subset_H(H2O) id 1287 1288 1290 1291 1293 1294 1296 1297 1299 1300
group subset_H(H2O) id 1302 1303 1305 1306 1308 1309 1311 1312 1314 1315
group subset_H(H2O) id 1317 1318 1320 1321 1323 1324 1326 1327 1329 1330
group subset_H(H2O) id 1332 1333 1335 1336 1338 1339 1341 1342 1344 1345
group subset_H(H2O) id 1347 1348 1350 1351 1353 1354 1356 1357 1359 1360
group subset_H(H2O) id 1362 1363 1365 1366 1368 1369 1371 1372 1374 1375
group subset_H(H2O) id 1377 1378 1380 1381 1383 1384 1386 1387 1389 1390
group subset_H(H2O) id 1392 1393 1395 1396 1398 1399 1401 1402 1404 1405
group subset_H(H2O) id 1407 1408 1410 1411 1413 1414 1416 1417 1419 1420
group subset_H(H2O) id 1422 1423 1425 1426 1428 1429 1431 1432 1434 1435
group subset_H(H2O) id 1437 1438 1440 1441 1443 1444 1446 1447 1449 1450
group subset_H(H2O) id 1452 1453 1455 1456 1458 1459 1461 1462 1464 1465
group subset_H(H2O) id 1467 1468 1470 1471 1473 1474 1476 1477 1479 1480
group subset_H(H2O) id 1482 1483 1485 1486 1488 1489 1491 1492 1494 1495
group subset_H(H2O) id 1497 1498 1500 1501 1503 1504 1506 1507 1509 1510
group subset_H(H2O) id 1512 1513 1515 1516 1518 1519 1521 1522 1524 1525
group subset_H(H2O) id 1527 1528 1530 1531 1533 1534 1536 1537 1539 1540
group subset_H(H2O) id 1542 1543 1545 1546 1548 1549 1551 1552 1554 1555
group subset_H(H2O) id 1557 1558 1560 1561 1563 1564 1566 1567 1569 1570
group subset_H(H2O) id 1572 1573 1575 1576 1578 1579 1581 1582 1584 1585
group subset_H(H2O) id 1587 1588 1590 1591 1593 1594 1596 1597 1599 1600
group subset_H(H2O) id 1602 1603 1605 1606 1608 1609 1611 1612 1614 1615
group subset_H(H2O) id 1617 1618 1620 1621 1623 1624 1626 1627 1629 1630
group subset_H(H2O) id 1632 1633 1635 1636 1638 1639 1641 1642 1644 1645
group subset_H(H2O) id 1647 1648 1650 1651 1653 1654 1656 1657 1659 1660
group subset_H(H2O) id 1662 1663 1665 1666 1668 1669 1671 1672 1674 1675
group subset_H(H2O) id 1677 1678 1680 1681 1683 1684 1686 1687 1689 1690
group subset_H(H2O) id 1692 1693 1695 1696 1698 1699 1701 1702 1704 1705
group subset_H(H2O) id 1707 1708 1710 1711 1713 1714 1716 1717 1719 1720
group subset_H(H2O) id 1722 1723 1725 1726 1728 1729 1731 1732 1734 1735
group subset_H(H2O) id 1737 1738 1740 1741 1743 1744 1746 1747 1749 1750
group subset_H(H2O) id 1752 1753 1755 1756 1758 1759 1761 1762 1764 1765
group subset_H(H2O) id 1767 1768 1770 1771 1773 1774 1776 1777 1779 1780
group subset_H(H2O) id 1782 1783 1785 1786 1788 1789 1791 1792 1794 1795
group subset_H(H2O) id 1797 1798 1800 1801 1803 1804 1806 1807 1809 1810
group subset_H(H2O) id 1812 1813 1815 1816 1818 1819 1821 1822 1824 1825
group subset_H(H2O) id 1827 1828 1830 1831 1833 1834 1836 1837 1839 1840
group subset_H(H2O) id 1842 1843 1845 1846 1848 1849 1851 1852 1854 1855
group subset_H(H2O) id 1857 1858 1860 1861 1863 1864 1866 1867 1869 1870
group subset_H(H2O) id 1872 1873 1875 1876 1878 1879 1881 1882 1884 1885
group subset_H(H2O) id 1887 1888 1890 1891 1893 1894 1896 1897 1899 1900
group subset_H(H2O) id 1902 1903 1905 1906 1908 1909 1911 1912 1914 1915
group subset_H(H2O) id 1917 1918 1920 1921 1923 1924 1926 1927 1929 1930
group subset_H(H2O) id 1932 1933 1935 1936 1938 1939 1941 1942 1944 1945
group subset_H(H2O) id 1947 1948 1950 1951 1953 1954 1956 1957 1959 1960
group subset_H(H2O) id 1962 1963 1965 1966 1968 1969 1971 1972 1974 1975
group subset_H(H2O) id 1977 1978 1980 1981 1983 1984 1986 1987 1989 1990
group subset_H(H2O) id 1992 1993 1995 1996 1998 1999 2001 2002 2004 2005
group subset_H(H2O) id 2007 2008 2010 2011 2013 2014 2016 2017 2019 2020
group subset_H(H2O) id 2022 2023 2025 2026 2028 2029 2031 2032 2034 2035
group subset_H(H2O) id 2037 2038 2040 2041 2043 2044 2046 2047 2049 2050
group subset_H(H2O) id 2052 2053 2055 2056 2058 2059 2061 2062 2064 2065
group subset_H(H2O) id 2067 2068 2070 2071 2073 2074 2076 2077 2079 2080
group subset_H(H2O) id 2082 2083 2085 2086 2088 2089 2091 2092 2094 2095
group subset_H(H2O) id 2097 2098 2100 2101 2103 2104 2106 2107 2109 2110
group subset_H(H2O) id 2112 2113 2115 2116 2118 2119 2121 2122 2124 2125
group subset_H(H2O) id 2127 2128 2130 2131 2133 2134 2136 2137 2139 2140
group subset_H(H2O) id 2142 2143 2145 2146 2148 2149 2151 2152 2154 2155
group subset_H(H2O) id 2157 2158 2160 2161 2163 2164 2166 2167 2169 2170
group subset_H(H2O) id 2172 2173 2175 2176 2178 2179 2181 2182 2184 2185
group subset_H(H2O) id 2187 2188 2190 2191 2193 2194 2196 2197 2199 2200
group subset_H(H2O) id 2202 2203 2205 2206 2208 2209 2211 2212 2214 2215
group subset_H(H2O) id 2217 2218 2220 2221 2223 2224 2226 2227 2229 2230
group subset_H(H2O) id 2232 2233 2235 2236 2238 2239 2241 2242 2244 2245
group subset_H(H2O) id 2247 2248 2250 2251 2253 2254 2256 2257 2259 2260
group subset_H(H2O) id 2262 2263 2265 2266 2268 2269 2271 2272 2274 2275
group subset_H(H2O) id 2277 2278 2280 2281 2283 2284 2286 2287 2289 2290
group subset_H(H2O) id 2292 2293 2295 2296 2298 2299 2301 2302 2304 2305
group subset_H(H2O) id 2307 2308 2310 2311 2313 2314 2316 2317 2319 2320
group subset_H(H2O) id 2322 2323 2325 2326 2328 2329 2331 2332 2334 2335
group subset_H(H2O) id 2337 2338 2340 2341 2343 2344 2346 2347 2349 2350
group subset_H(H2O) id 2352 2353 2355 2356 2358 2359 2361 2362 2364 2365
group subset_H(H2O) id 2367 2368 2370 2371 2373 2374 2376 2377 2379 2380
group subset_H(H2O) id 2382 2383 2385 2386 2388 2389 2391 2392 2394 2395
group subset_H(H2O) id 2397 2398 2400 2401 2403 2404 2406 2407 2409 2410
group subset_H(H2O) id 2412 2413 2415 2416 2418 2419 2421 2422 2424 2425
group subset_H(H2O) id 2427 2428 2430 2431 2433 2434 2436 2437 2439 2440
group subset_H(H2O) id 2442 2443 2445 2446 2448 2449 2451 2452 2454 2455
group subset_H(H2O) id 2457 2458 2460 2461 2463 2464 2466 2467 2469 2470
group subset_H(H2O) id 2472 2473 2475 2476 2478 2479 2481 2482 2484 2485
group subset_H(H2O) id 2487 2488 2490 2491 2493 2494 2496 2497 2499 2500
group subset_H(H2O) id 2502 2503 2505 2506 2508 2509 2511 2512 2514 2515
group subset_H(H2O) id 2517 2518 2520 2521 2523 2524 2526 2527 2529 2530
group subset_H(H2O) id 2532 2533 2535 2536 2538 2539 2541 2542 2544 2545
group subset_H(H2O) id 2547 2548 2550 2551 2553 2554 2556 2557 2559 2560
group subset_H(H2O) id 2562 2563 2565 2566 2568 2569 2571 2572 2574 2575
group subset_H(H2O) id 2577 2578 2580 2581 2583 2584 2586 2587 2589 2590
group subset_H(H2O) id 2592 2593 2595 2596 2598 2599 2601 2602 2604 2605
group subset_H(H2O) id 2607 2608 2610 2611 2613 2614 2616 2617 2619 2620
group subset_H(H2O) id 2622 2623 2625 2626 2628 2629 2631 2632 2634 2635
group subset_H(H2O) id 2637 2638 2640 2641 2643 2644 2646 2647 2649 2650
group subset_H(H2O) id 2652 2653 2655 2656 2658 2659 2661 2662 2664 2665
group subset_H(H2O) id 2667 2668 2670 2671 2673 2674 2676 2677 2679 2680
group subset_H(H2O) id 2682 2683 2685 2686 2688 2689 2691 2692 2694 2695
group subset_H(H2O) id 2697 2698 2700 2701 2703 2704 2706 2707 2709 2710
group subset_H(H2O) id 2712 2713 2715 2716 2718 2719 2721 2722 2724 2725
group subset_H(H2O) id 2727 2728 2730 2731 2733 2734 2736 2737 2739 2740
group subset_H(H2O) id 2742 2743 2745 2746 2748 2749 2751 2752 2754 2755
group subset_H(H2O) id 2757 2758 2760 2761 2763 2764 2766 2767 2769 2770
group subset_H(H2O) id 2772 2773 2775 2776 2778 2779 2781 2782 2784 2785
group subset_H(H2O) id 2787 2788 2790 2791 2793 2794 2796 2797 2799 2800
group subset_H(H2O) id 2802 2803 2805 2806 2808 2809 2811 2812 2814 2815
group subset_H(H2O) id 2817 2818 2820 2821 2823 2824 2826 2827 2829 2830
group subset_H(H2O) id 2832 2833 2835 2836 2838 2839 2841 2842 2844 2845
group subset_H(H2O) id 2847 2848 2850 2851 2853 2854 2856 2857 2859 2860
group subset_H(H2O) id 2862 2863 2865 2866 2868 2869 2871 2872 2874 2875
group subset_H(H2O) id 2877 2878 2880 2881 2883 2884 2886 2887 2889 2890
group subset_H(H2O) id 2892 2893 2895 2896 2898 2899 2901 2902 2904 2905
group subset_H(H2O) id 2907 2908 2910 2911 2913 2914 2916 2917 2919 2920
group subset_H(H2O) id 2922 2923 2925 2926 2928 2929 2931 2932 2934 2935
group subset_H(H2O) id 2937 2938 2940 2941 2943 2944 2946 2947 2949 2950
group subset_H(H2O) id 2952 2953 2955 2956 2958 2959 2961 2962 2964 2965
group subset_H(H2O) id 2967 2968 2970 2971 2973 2974 2976 2977 2979 2980
group subset_H(H2O) id 2982 2983 2985 2986 2988 2989 2991 2992 2994 2995
group subset_H(H2O) id 2997 2998 3000 3001 3003 3004 3006 3007 3009 3010
group subset_H(H2O) id 3012 3013 3015 3016 3018 3019 3021 3022 3024 3025
group subset_H(H2O) id 3027 3028 3030 3031 3033 3034 3036 3037 3039 3040
group subset_H(H2O) id 3042 3043 3045 3046 3048 3049 3051 3052 3054 3055
group subset_H(H2O) id 3057 3058 3060 3061 3063 3064 3066 3067 3069 3070
group subset_H(H2O) id 3072 3073 3075 3076 3078 3079 3081 3082 3084 3085
group subset_H(H2O) id 3087 3088 3090 3091 3093 3094 3096 3097 3099 3100
group subset_H(H2O) id 3102 3103 3105 3106 3108 3109 3111 3112 3114 3115
group subset_H(H2O) id 3117 3118 3120 3121 3123 3124 3126 3127 3129 3130
group subset_H(H2O) id 3132 3133 3135 3136 3138 3139 3141 3142 3144 3145
group subset_H(H2O) id 3147 3148 3150 3151 3153 3154 3156 3157 3159 3160
group subset_H(H2O) id 3162 3163 3165 3166 3168 3169 3171 3172 3174 3175
group subset_H(H2O) id 3177 3178 3180 3181 3183 3184 3186 3187 3189 3190
group subset_H(H2O) id 3192 3193 3195 3196 3198 3199 3201 3202 3204 3205
group subset_H(H2O) id 3207 3208 3210 3211 3213 3214 3216 3217 3219 3220
group subset_H(H2O) id 3222 3223 3225 3226 3228 3229 3231 3232 3234 3235
group subset_H(H2O) id 3237 3238 3240 3241 3243 3244 3246 3247 3249 3250
group subset_H(H2O) id 3252 3253 3255 3256 3258 3259 3261 3262 3264 3265
group subset_H(H2O) id 3267 3268 3270 3271 3273 3274 3276 3277 3279 3280
group subset_H(H2O) id 3282 3283 3285 3286 3288 3289 3291 3292 3294 3295
group subset_H(H2O) id 3297 3298 3300 3301 3303 3304 3306 3307 3309 3310
group subset_H(H2O) id 3312 3313 3315 3316 3318 3319 3321 3322 3324 3325
group subset_H(H2O) id 3327 3328 3330 3331 3333 3334 3336 3337 3339 3340
group subset_H(H2O) id 3342 3343 3345 3346 3348 3349 3351 3352 3354 3355
group subset_H(H2O) id 3357 3358 3360 3361 3363 3364 3366 3367 3369 3370
group subset_H(H2O) id 3372 3373 3375 3376 3378 3379 3381 3382 3384 3385
group subset_H(H2O) id 3387 3388 3390 3391 3393 3394 3396 3397 3399 3400
group subset_H(H2O) id 3402 3403 3405 3406 3408 3409 3411 3412 3414 3415
group subset_H(H2O) id 3417 3418 3420 3421 3423 3424 3426 3427 3429 3430
group subset_H(H2O) id 3432 3433 3435 3436 3438 3439 3441 3442 3444 3445
group subset_H(H2O) id 3447 3448 3450 3451 3453 3454 3456 3457 3459 3460
group subset_H(H2O) id 3462 3463 3465 3466 3468 3469 3471 3472 3474 3475
group subset_H(H2O) id 3477 3478 3480 3481 3483 3484 3486 3487 3489 3490
group subset_H(H2O) id 3492 3493 3495 3496 3498 3499 3501 3502 3504 3505
group subset_H(H2O) id 3507 3508 3510 3511 3513 3514 3516 3517 3519 3520
group subset_H(H2O) id 3522 3523 3525 3526 3528 3529 3531 3532 3534 3535
group subset_H(H2O) id 3537 3538 3540 3541 3543 3544 3546 3547 3549 3550
group subset_H(H2O) id 3552 3553 3555 3556 3558 3559 3561 3562 3564 3565
group subset_H(H2O) id 3567 3568 3570 3571 3573 3574 3576 3577 3579 3580
group subset_H(H2O) id 3582 3583 3585 3586 3588 3589 3591 3592 3594 3595
group subset_H(H2O) id 3597 3598 3600 3601 3603 3604 3606 3607 3609 3610
group subset_H(H2O) id 3612 3613 3615 3616 3618 3619 3621 3622 3624 3625
group subset_H(H2O) id 3627 3628 3630 3631 3633 3634 3636 3637 3639 3640
group subset_H(H2O) id 3642 3643 3645 3646 3648 3649 3651 3652 3654 3655
group subset_H(H2O) id 3657 3658 3660 3661 3663 3664 3666 3667 3669 3670
group subset_H(H2O) id 3672 3673 3675 3676 3678 3679 3681 3682 3684 3685
group subset_H(H2O) id 3687 3688 3690 3691 3693 3694 3696 3697 3699 3700
group subset_H(H2O) id 3702 3703 3705 3706 3708 3709 3711 3712 3714 3715
group subset_H(H2O) id 3717 3718 3720 3721 3723 3724 3726 3727 3729 3730
group subset_H(H2O) id 3732 3733 3735 3736 3738 3739 3741 3742 3744 3745
group subset_H(H2O) id 3747 3748 3750 3751 3753 3754 3756 3757 3759 3760
group subset_H(H2O) id 3762 3763 3765 3766 3768 3769 3771 3772 3774 3775
group subset_H(H2O) id 3777 3778 3780 3781 3783 3784 3786 3787 3789 3790
group subset_H(H2O) id 3792 3793 3795 3796 3798 3799 3801 3802 3804 3805
group subset_H(H2O) id 3807 3808 3810 3811 3813 3814 3816 3817 3819 3820
group subset_H(H2O) id 3822 3823 3825 3826 3828 3829 3831 3832 3834 3835
group subset_H(H2O) id 3837 3838 3840 3841 3843 3844 3846 3847 3849 3850
group subset_H(H2O) id 3852 3853 3855 3856 3858 3859 3861 3862 3864 3865
group subset_H(H2O) id 3867 3868 3870 3871 3873 3874 3876 3877 3879 3880
group subset_H(H2O) id 3882 3883 3885 3886 3888 3889 3891 3892 3894 3895
group subset_H(H2O) id 3897 3898 3900 3901 3903 3904 3906 3907 3909 3910
group subset_H(H2O) id 3912 3913 3915 3916 3918 3919 3921 3922 3924 3925
group subset_H(H2O) id 3927 3928 3930 3931 3933 3934 3936 3937 3939 3940
group subset_H(H2O) id 3942 3943 3945 3946 3948 3949 3951 3952 3954 3955
group subset_H(H2O) id 3957 3958 3960 3961 3963 3964 3966 3967 3969 3970
group subset_H(H2O) id 3972 3973 3975 3976 3978 3979 3981 3982 3984 3985
group subset_H(H2O) id 3987 3988 3990 3991 3993 3994 3996 3997 3999 4000
group subset_H(H2O) id 4002 4003 4005 4006 4008 4009 4011 4012 4014 4015
group subset_H(H2O) id 4017 4018 4020 4021 4023 4024 4026 4027 4029 4030
group subset_H(H2O) id 4032 4033 4035 4036 4038 4039 4041 4042 4044 4045
group subset_H(H2O) id 4047 4048 4050 4051 4053 4054 4056 4057 4059 4060
group subset_H(H2O) id 4062 4063 4065 4066 4068 4069 4071 4072 4074 4075
group subset_H(H2O) id 4077 4078 4080 4081 4083 4084 4086 4087 4089 4090
group subset_H(H2O) id 4092 4093 4095 4096 4098 4099 4101 4102 4104 4105
group subset_H(H2O) id 4107 4108 4110 4111 4113 4114 4116 4117 4119 4120
group subset_H(H2O) id 4122 4123 4125 4126 4128 4129 4131 4132 4134 4135
group subset_H(H2O) id 4137 4138 4140 4141 4143 4144 4146 4147 4149 4150
group subset_H(H2O) id 4152 4153 4155 4156 4158 4159 4161 4162 4164 4165
group subset_H(H2O) id 4167 4168 4170 4171 4173 4174 4176 4177 4179 4180
group subset_H(H2O) id 4182 4183 4185 4186 4188 4189 4191 4192 4194 4195
group subset_H(H2O) id 4197 4198 4200 4201 4203 4204 4206 4207 4209 4210
group subset_H(H2O) id 4212 4213 4215 4216 4218 4219 4221 4222 4224 4225
group subset_H(H2O) id 4227 4228 4230 4231 4233 4234 4236 4237 4239 4240
group subset_H(H2O) id 4242 4243 4245 4246 4248 4249 4251 4252 4254 4255
group subset_H(H2O) id 4257 4258 4260 4261 4263 4264 4266 4267 4269 4270
group subset_H(H2O) id 4272 4273 4275 4276 4278 4279 4281 4282 4284 4285
group subset_H(H2O) id 4287 4288 4290 4291 4293 4294 4296 4297 4299 4300
group subset_H(H2O) id 4302 4303 4305 4306 4308 4309 4311 4312 4314 4315
group subset_H(H2O) id 4317 4318 4320 4321 4323 4324 4326 4327 4329 4330
group subset_H(H2O) id 4332 4333 4335 4336 4338 4339 4341 4342 4344 4345
group subset_H(H2O) id 4347 4348 4350 4351 4353 4354 4356 4357 4359 4360
group subset_H(H2O) id 4362 4363 4365 4366 4368 4369 4371 4372 4374 4375
group subset_H(H2O) id 4377 4378 4380 4381 4383 4384 4386 4387 4389 4390
group subset_H(H2O) id 4392 4393 4395 4396 4398 4399 4401 4402 4404 4405
group subset_H(H2O) id 4407 4408 4410 4411 4413 4414 4416 4417 4419 4420
group subset_H(H2O) id 4422 4423 4425 4426 4428 4429 4431 4432 4434 4435
group subset_H(H2O) id 4437 4438 4440 4441 4443 4444 4446 4447 4449 4450
group subset_H(H2O) id 4452 4453 4455 4456 4458 4459 4461 4462 4464 4465
group subset_H(H2O) id 4467 4468 4470 4471 4473 4474 4476 4477 4479 4480
group subset_H(H2O) id 4482 4483 4485 4486 4488 4489 4491 4492 4494 4495
group subset_H(H2O) id 4497 4498 4500 4501 4503 4504 4506 4507 4509 4510
group subset_H(H2O) id 4512 4513 4515 4516 4518 4519 4521 4522 4524 4525
group subset_H(H2O) id 4527 4528 4530 4531 4533 4534 4536 4537 4539 4540
group subset_H(H2O) id 4542 4543 4545 4546 4548 4549 4551 4552 4554 4555
group subset_H(H2O) id 4557 4558 4560 4561 4563 4564 4566 4567 4569 4570
group subset_H(H2O) id 4572 4573 4575 4576 4578 4579 4581 4582 4584 4585
group subset_H(H2O) id 4587 4588 4590 4591 4593 4594 4596 4597 4599 4600
group subset_H(H2O) id 4602 4603 4605 4606 4608 4609 4611 4612 4614 4615
group subset_H(H2O) id 4617 4618 4620 4621 4623 4624 4626 4627 4629 4630
group subset_H(H2O) id 4632 4633 4635 4636 4638 4639 4641 4642 4644 4645
group subset_H(H2O) id 4647 4648 4650 4651 4653 4654 4656 4657 4659 4660
group subset_H(H2O) id 4662 4663 4665 4666 4668 4669 4671 4672 4674 4675
group subset_H(H2O) id 4677 4678 4680 4681 4683 4684 4686 4687 4689 4690
group subset_H(H2O) id 4692 4693 4695 4696 4698 4699 4701 4702 4704 4705
group subset_H(H2O) id 4707 4708 4710 4711 4713 4714 4716 4717 4719 4720
group subset_H(H2O) id 4722 4723 4725 4726 4728 4729 4731 4732 4734 4735
group subset_H(H2O) id 4737 4738 4740 4741 4743 4744 4746 4747 4749 4750
group subset_H(H2O) id 4752 4753 4755 4756 4758 4759 4761 4762 4764 4765
group subset_H(H2O) id 4767 4768 4770 4771 4773 4774 4776 4777 4779 4780
group subset_H(H2O) id 4782 4783 4785 4786 4788 4789 4791 4792 4794 4795
group subset_H(H2O) id 4797 4798 4800 4801 4803 4804 4806 4807 4809 4810
group subset_H(H2O) id 4812 4813 4815 4816 4818 4819 4821 4822 4824 4825
group subset_H(H2O) id 4827 4828 4830 4831 4833 4834 4836 4837 4839 4840
group subset_H(H2O) id 4842 4843 4845 4846 4848 4849 4851 4852 4854 4855
group subset_H(H2O) id 4857 4858 4860 4861 4863 4864 4866 4867 4869 4870
group subset_H(H2O) id 4872 4873 4875 4876 4878 4879 4881 4882 4884 4885
group subset_H(H2O) id 4887 4888 4890 4891 4893 4894 4896 4897 4899 4900
group subset_H(H2O) id 4902 4903 4905 4906 4908 4909 4911 4912 4914 4915
group subset_H(H2O) id 4917 4918 4920 4921 4923 4924 4926 4927 4929 4930
group subset_H(H2O) id 4932 4933 4935 4936 4938 4939 4941 4942 4944 4945
group subset_H(H2O) id 4947 4948 4950 4951 4953 4954 4956 4957 4959 4960
group subset_H(H2O) id 4962 4963 4965 4966 4968 4969 4971 4972 4974 4975
group subset_H(H2O) id 4977 4978 4980 4981 4983 4984 4986 4987 4989 4990
group subset_H(H2O) id 4992 4993 4995 4996 4998 4999 5001 5002 5004 5005
group subset_H(H2O) id 5007 5008 5010 5011 5013 5014 5016 5017 5019 5020
group subset_H(H2O) id 5022 5023 5025 5026 5028 5029 5031 5032 5034 5035
group subset_H(H2O) id 5037 5038 5040 5041 5043 5044 5046 5047 5049 5050
group subset_H(H2O) id 5052 5053 5055 5056 5058 5059 5061 5062 5064 5065
group subset_H(H2O) id 5067 5068 5070 5071 5073 5074 5076 5077 5079 5080
group subset_H(H2O) id 5082 5083 5085 5086 5088 5089 5091 5092 5094 5095
group subset_H(H2O) id 5097 5098 5100 5101 5103 5104 5106 5107 5109 5110
group subset_H(H2O) id 5112 5113 5115 5116 5118 5119 5121 5122 5124 5125
group subset_H(H2O) id 5127 5128 5130 5131 5133 5134 5136 5137 5139 5140
group subset_H(H2O) id 5142 5143 5145 5146 5148 5149 5151 5152 5154 5155
group subset_H(H2O) id 5157 5158 5160 5161 5163 5164 5166 5167 5169 5170
group subset_H(H2O) id 5172 5173 5175 5176 5178 5179 5181 5182 5184 5185
group subset_H(H2O) id 5187 5188 5190 5191 5193 5194 5196 5197 5199 5200
group subset_H(H2O) id 5202 5203 5205 5206 5208 5209 5211 5212 5214 5215
group subset_H(H2O) id 5217 5218 5220 5221 5223 5224 5226 5227 5229 5230
group subset_H(H2O) id 5232 5233 5235 5236 5238 5239 5241 5242 5244 5245
group subset_H(H2O) id 5247 5248 5250 5251 5253 5254 5256 5257 5259 5260
group subset_H(H2O) id 5262 5263 5265 5266 5268 5269 5271 5272 5274 5275
group subset_H(H2O) id 5277 5278 5280 5281 5283 5284 5286 5287 5289 5290
group subset_H(H2O) id 5292 5293 5295 5296 5298 5299 5301 5302 5304 5305
group subset_H(H2O) id 5307 5308 5310 5311 5313 5314 5316 5317 5319 5320
group subset_H(H2O) id 5322 5323 5325 5326 5328 5329 5331 5332 5334 5335
group subset_H(H2O) id 5337 5338 5340 5341 5343 5344 5346 5347 5349 5350
group subset_H(H2O) id 5352 5353 5355 5356 5358 5359 5361 5362 5364 5365
group subset_H(H2O) id 5367 5368 5370 5371 5373 5374 5376 5377 5379 5380
group subset_H(H2O) id 5382 5383 5385 5386 5388 5389 5391 5392 5394 5395
group subset_H(H2O) id 5397 5398 5400 5401 5403 5404 5406 5407 5409 5410
group subset_H(H2O) id 5412 5413 5415 5416 5418 5419 5421 5422 5424 5425
group subset_H(H2O) id 5427 5428 5430 5431 5433 5434 5436 5437 5439 5440
group subset_H(H2O) id 5442 5443 5445 5446 5448 5449 5451 5452 5454 5455
group subset_H(H2O) id 5457 5458 5460 5461 5463 5464 5466 5467 5469 5470
group subset_H(H2O) id 5472 5473 5475 5476 5478 5479 5481 5482 5484 5485
group subset_H(H2O) id 5487 5488 5490 5491 5493 5494 5496 5497 5499 5500
group subset_H(H2O) id 5502 5503 5505 5506 5508 5509 5511 5512 5514 5515
group subset_H(H2O) id 5517 5518 5520 5521 5523 5524 5526 5527 5529 5530
group subset_H(H2O) id 5532 5533 5535 5536 5538 5539 5541 5542 5544 5545
group subset_H(H2O) id 5547 5548 5550 5551 5553 5554 5556 5557 5559 5560
group subset_H(H2O) id 5562 5563 5565 5566 5568 5569 5571 5572 5574 5575
group subset_H(H2O) id 5577 5578 5580 5581 5583 5584 5586 5587 5589 5590
group subset_H(H2O) id 5592 5593 5595 5596 5598 5599 5601 5602 5604 5605
group subset_H(H2O) id 5607 5608 5610 5611 5613 5614 5616 5617 5619 5620
group subset_H(H2O) id 5622 5623 5625 5626 5628 5629 5631 5632 5634 5635
group subset_H(H2O) id 5637 5638 5640 5641 5643 5644 5646 5647 5649 5650
group subset_H(H2O) id 5652 5653 5655 5656 5658 5659 5661 5662 5664 5665
group subset_H(H2O) id 5667 5668 5670 5671 5673 5674 5676 5677 5679 5680
group subset_H(H2O) id 5682 5683 5685 5686 5688 5689 5691 5692 5694 5695
group subset_H(H2O) id 5697 5698 5700 5701 5703 5704 5706 5707 5709 5710
group subset_H(H2O) id 5712 5713 5715 5716 5718 5719 5721 5722 5724 5725
group subset_H(H2O) id 5727 5728 5730 5731 5733 5734 5736 5737 5739 5740
group subset_H(H2O) id 5742 5743 5745 5746 5748 5749 5751 5752 5754 5755
group subset_H(H2O) id 5757 5758 5760 5761 5763 5764 5766 5767 5769 5770
group subset_H(H2O) id 5772 5773 5775 5776 5778 5779 5781 5782 5784 5785
group subset_H(H2O) id 5787 5788 5790 5791 5793 5794 5796 5797 5799 5800
group subset_H(H2O) id 5802 5803 5805 5806 5808 5809 5811 5812 5814 5815
group subset_H(H2O) id 5817 5818 5820 5821 5823 5824 5826 5827 5829 5830
group subset_H(H2O) id 5832 5833 5835 5836 5838 5839 5841 5842 5844 5845
group subset_H(H2O) id 5847 5848 5850 5851 5853 5854 5856 5857 5859 5860
group subset_H(H2O) id 5862 5863 5865 5866 5868 5869 5871 5872 5874 5875
group subset_H(H2O) id 5877 5878 5880 5881 5883 5884 5886 5887 5889 5890
group subset_H(H2O) id 5892 5893 5895 5896 5898 5899 5901 5902 5904 5905
group subset_H(H2O) id 5907 5908 5910 5911 5913 5914 5916 5917 5919 5920
group subset_H(H2O) id 5922 5923 5925 5926 5928 5929 5931 5932 5934 5935
group subset_H(H2O) id 5937 5938 5940 5941 5943 5944 5946 5947 5949 5950
group subset_H(H2O) id 5952 5953 5955 5956 5958 5959 5961 5962 5964 5965
group subset_H(H2O) id 5967 5968 5970 5971 5973 5974 5976 5977 5979 5980
group subset_H(H2O) id 5982 5983 5985 5986 5988 5989 5991 5992 5994 5995
group subset_H(H2O) id 5997 5998 6000 6001 6003 6004 6006 6007 6009 6010
group subset_H(H2O) id 6012 6013 6015 6016 6018 6019 6021 6022 6024 6025
group subset_H(H2O) id 6027 6028 6030 6031 6033 6034 6036 6037 6039 6040
group subset_H(H2O) id 6042 6043 6045 6046 6048 6049 6051 6052 6054 6055
group subset_H(H2O) id 6057 6058 6060 6061 6063 6064 6066 6067 6069 6070
group subset_H(H2O) id 6072 6073 6075 6076 6078 6079 6081 6082 6084 6085
group subset_H(H2O) id 6087 6088 6090 6091 6093 6094 6096 6097 6099 6100
group subset_H(H2O) id 6102 6103 6105 6106 6108 6109 6111 6112 6114 6115
group subset_H(H2O) id 6117 6118 6120 6121 6123 6124 6126 6127 6129 6130
group subset_H(H2O) id 6132 6133 6135 6136 6138 6139 6141 6142 6144 6145
group subset_H(H2O) id 6147 6148 6150 6151 6153 6154 6156 6157 6159 6160
group subset_H(H2O) id 6162 6163 6165 6166 6168 6169 6171 6172 6174 6175
group subset_H(H2O) id 6177 6178 6180 6181 6183 6184 6186 6187 6189 6190
group subset_H(H2O) id 6192 6193 6195 6196 6198 6199 6201 6202 6204 6205
group subset_H(H2O) id 6207 6208 6210 6211 6213 6214 6216 6217 6219 6220
group subset_H(H2O) id 6222 6223 6225 6226 6228 6229 6231 6232 6234 6235
group subset_H(H2O) id 6237 6238 6240 6241 6243 6244 6246 6247 6249 6250
group subset_H(H2O) id 6252 6253 6255 6256 6258 6259 6261 6262 6264 6265
group subset_H(H2O) id 6267 6268 6270 6271 6273 6274 6276 6277 6279 6280
group subset_H(H2O) id 6282 6283 6285 6286 6288 6289 6291 6292 6294 6295
group subset_H(H2O) id 6297 6298 6300 6301 6303 6304 6306 6307 6309 6310
group subset_H(H2O) id 6312 6313 6315 6316 6318 6319 6321 6322 6324 6325
group subset_H(H2O) id 6327 6328 6330 6331 6333 6334 6336 6337 6339 6340
group subset_H(H2O) id 6342 6343 6345 6346 6348 6349 6351 6352 6354 6355
group subset_H(H2O) id 6357 6358 6360 6361 6363 6364 6366 6367 6369 6370
group subset_H(H2O) id 6372 6373 6375 6376 6378 6379 6381 6382 6384 6385
group subset_H(H2O) id 6387 6388 6390 6391 6393 6394 6396 6397 6399 6400
group subset_H(H2O) id 6402 6403 6405 6406 6408 6409 6411 6412 6414 6415
group subset_H(H2O) id 6417 6418 6420 6421 6423 6424 6426 6427 6429 6430
group subset_H(H2O) id 6432 6433 6435 6436 6438 6439 6441 6442 6444 6445
group subset_H(H2O) id 6447 6448 6450 6451 6453 6454 6456 6457 6459 6460
group subset_H(H2O) id 6462 6463 6465 6466 6468 6469 6471 6472 6474 6475
group subset_H(H2O) id 6477 6478 6480 6481 6483 6484 6486 6487 6489 6490
group subset_H(H2O) id 6492 6493 6495 6496 6498 6499 6501 6502 6504 6505
group subset_H(H2O) id 6507 6508 6510 6511 6513 6514 6516 6517 6519 6520
group subset_H(H2O) id 6522 6523 6525 6526 6528 6529 6531 6532 6534 6535
group subset_H(H2O) id 6537 6538 6540 6541 6543 6544 6546 6547 6549 6550
group subset_H(H2O) id 6552 6553 6555 6556 6558 6559 6561 6562 6564 6565
group subset_H(H2O) id 6567 6568 6570 6571 6573 6574 6576 6577 6579 6580
group subset_H(H2O) id 6582 6583 6585 6586 6588 6589 6591 6592 6594 6595
group subset_H(H2O) id 6597 6598 6600 6601 6603 6604 6606 6607 6609 6610
group subset_H(H2O) id 6612 6613 6615 6616 6618 6619 6621 6622 6624 6625
group subset_H(H2O) id 6627 6628 6630 6631 6633 6634 6636 6637 6639 6640
group subset_H(H2O) id 6642 6643 6645 6646 6648 6649 6651 6652 6654 6655
group subset_H(H2O) id 6657 6658 6660 6661 6663 6664 6666 6667 6669 6670
group subset_H(H2O) id 6672 6673 6675 6676 6678 6679 6681 6682 6684 6685
group subset_H(H2O) id 6687 6688 6690 6691 6693 6694 6696 6697 6699 6700
group subset_O(SO4) id 6702 6703 6704 6705 6707 6708 6709 6710 6712 6713
group subset_O(SO4) id 6714 6715 6717 6718 6719 6720 6722 6723 6724 6725
group subset_O(SO4) id 6727 6728 6729 6730 6732 6733 6734 6735 6737 6738
group subset_O(SO4) id 6739 6740 6742 6743 6744 6745 6747 6748 6749 6750
group subset_O(SO4) id 6752 6753 6754 6755 6757 6758 6759 6760 6762 6763
group subset_O(SO4) id 6764 6765 6767 6768 6769 6770 6772 6773 6774 6775
group subset_O(SO4) id 6777 6778 6779 6780 6782 6783 6784 6785 6787 6788
group subset_O(SO4) id 6789 6790 6792 6793 6794 6795 6797 6798 6799 6800
group subset_S(SO4) id 6701 6706 6711 6716 6721 6726 6731 6736 6741 6746
group subset_S(SO4) id 6751 6756 6761 6766 6771 6776 6781 6786 6791 6796
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
dump sci all custom 3000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 3000 10000
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_NPT.out
#-------------------------------------------------------------------------------
# Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs
# Temperature 298.2 K
# Pressure 1 bar
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 1 b 1
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}
fix 1 movable npt temp 298.2 298.2 100 iso 0.9869233 0.9869233 100 drag 0 mtk yes nreset 40000
fix 2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma 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_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma 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
undump sci
restart 0
dump sci all custom 2000000 2.4.xyz id mol type q xs ys zs
run 0
undump sci
unfix 1
unfix 2
unfix 3
unfix shaken
log 2.5_NVT.out
#-------------------------------------------------------------------------------
# Stage 2.5: 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 1 b 1
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}
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 2.5_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 2.5_instantaneous.txt
restart 2000000 2.5.restart
dump sci all custom 200000 2.5.xyz id mol type q xs ys zs
timestep 1
run 2000000
undump sci
restart 0
dump sci all custom 2000000 2.5.xyz id mol type q xs ys zs
run 0
undump sci
unfix 1
unfix 2
unfix 3
unfix shaken