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