# 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 fixed id 5 6 15 16 25 26 35 36 45 46
group fixed id 55 56 65 66 75 76 85 86 95 96
group fixed id 105 106 115 116 125 126 135 136 145 146
group fixed id 155 156 165 166 175 176 185 186 195 196
group fixed id 205 206 215 216 225 226 235 236 245 246
group fixed id 255 256 265 266 275 276 285 286 295 296
group fixed id 305 306 315 316 325 326 335 336 345 346
group fixed id 355 356 365 366 375 376 385 386 395 396
group fixed id 405 406 415 416 425 426 435 436 445 446
group fixed id 455 456 465 466 475 476 485 486 495 496
group fixed id 505 506 515 516 525 526 535 536 545 546
group fixed id 555 556 565 566 575 576 585 586 595 596
group fixed id 605 606 615 616 625 626 635 636 645 646
group fixed id 655 656 665 666 675 676 685 686 695 696
group fixed id 705 706 715 716 725 726 735 736 745 746
group fixed id 755 756 765 766 775 776 785 786 795 796
group fixed id 805 806 815 816 825 826 835 836 845 846
group fixed id 855 856 865 866 875 876 885 886 895 896
group fixed id 905 906 915 916 925 926 935 936 945 946
group fixed id 955 956 965 966 975 976 985 986 995 996
group fixed id 1005 1006 1015 1016 1025 1026 1035 1036 1045 1046
group fixed id 1055 1056 1065 1066 1075 1076 1085 1086 1095 1096
group fixed id 1105 1106 1115 1116 1125 1126 1135 1136 1145 1146
group fixed id 1155 1156 1165 1166 1175 1176 1185 1186 1195 1196
group fixed id 1205 1206 1215 1216 1225 1226 1235 1236 1245 1246
group fixed id 1255 1256 1265 1266 1275 1276 1285 1286 1295 1296
group fixed id 1305 1306 1315 1316 1325 1326 1335 1336 1345 1346
group fixed id 1355 1356 1365 1366 1375 1376 1385 1386 1395 1396
group fixed id 1405 1406 1415 1416 1425 1426 1435 1436 1445 1446
group fixed id 1455 1456 1465 1466 1475 1476 1485 1486 1495 1496
group fixed id 1505 1506 1515 1516 1525 1526 1535 1536 1545 1546
group fixed id 1555 1556 1565 1566 1575 1576 1585 1586 1595 1596
group fixed id 1605 1606 1615 1616
group movable subtract all fixed
compute sum_f1 movable reduce sum fx fy fz
variable sum_fx equal c_sum_f1[1]
variable sum_fy equal c_sum_f1[2]
variable sum_fz equal c_sum_f1[3]
uncompute thermo_temp
compute thermo_temp movable temp
#
# Subsets
#
group subset_Na_1 id 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637
group subset_Na_1 id 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647
group subset_Na_1 id 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657
group subset_Na_1 id 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667
group subset_Na_1 id 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677
group subset_Na_1 id 1678 1679 1680 1681 1682 1683
group subset_Mg_1 id 1724 1725 1726 1727 1728 1729 1730 1731 1732 1733
group subset_Mg_1 id 1734 1735 1736 1737 1738 1739 1740 1741 1742 1743
group subset_Mg_1 id 1744 1745 1746 1747 1748 1749 1750 1751 1752 1753
group subset_Mg_1 id 1754 1755 1756 1757 1758 1759 1760 1761 1762 1763
group subset_Mg_1 id 1764 1765 1766 1767 1768 1769 1770 1771 1772 1773
group subset_Mg_1 id 1774 1775 1776 1777 1778 1779 1780 1781 1782 1783
group subset_Mg_1 id 1784 1785 1786 1787 1788 1789 1790 1791 1792 1793
group subset_Mg_1 id 1794 1795 1796 1797 1798 1799 1800 1801 1802 1803
group subset_Mg_1 id 1804 1805 1806 1807 1808 1809 1810 1811 1812 1813
group subset_Mg_1 id 1814 1815 1816 1817 1818 1819 1820 1821 1822 1823
group subset_Mg_1 id 1824 1825 1826 1827 1828 1829 1830 1831 1832 1833
group subset_Mg_1 id 1834 1835 1836 1837 1838 1839 1840 1841 1842 1843
group subset_Mg_1 id 1844 1845 1846 1847 1848 1849 1850 1851 1852 1853
group subset_Mg_1 id 1854 1855 1856 1857 1858 1859 1860 1861 1862 1863
group subset_Mg_1 id 1864 1865 1866 1867 1868 1869 1870 1871 1872 1873
group subset_Mg_1 id 1874
group subset_Cl_1 id 1875 1876 1877 1878 1879 1880 1881 1882 1883 1884
group subset_Cl_1 id 1885 1886 1887 1888 1889 1890 1891 1892 1893 1894
group subset_Cl_1 id 1895 1896 1897 1898 1899 1900 1901 1902 1903 1904
group subset_Cl_1 id 1905 1906 1907 1908 1909 1910 1911 1912 1913 1914
group subset_Cl_1 id 1915 1916 1917 1918 1919 1920 1921 1922 1923 1924
group subset_Cl_1 id 1925 1926 1927 1928 1929 1930 1931 1932 1933 1934
group subset_Cl_1 id 1935 1936 1937 1938 1939 1940 1941 1942 1943 1944
group subset_Cl_1 id 1945 1946 1947 1948 1949 1950 1951 1952 1953 1954
group subset_Cl_1 id 1955 1956 1957 1958 1959 1960 1961 1962 1963 1964
group subset_Cl_1 id 1965 1966 1967 1968 1969 1970 1971 1972 1973 1974
group subset_Cl_1 id 1975 1976 1977 1978 1979 1980 1981 1982 1983 1984
group subset_Cl_1 id 1985 1986 1987 1988 1989 1990 1991 1992 1993 1994
group subset_Cl_1 id 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004
group subset_Cl_1 id 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014
group subset_Cl_1 id 2015 2016 2017 2018 2019 2020 2021 2022 2023 2024
group subset_Cl_1 id 2025 2026 2027 2028 2029 2030 2031 2032 2033 2034
group subset_Cl_1 id 2035 2036 2037 2038 2039 2040 2041 2042 2043 2044
group subset_Cl_1 id 2045 2046 2047 2048 2049 2050 2051 2052 2053 2054
group subset_Cl_1 id 2055 2056 2057 2058 2059 2060 2061 2062 2063 2064
group subset_Cl_1 id 2065 2066 2067 2068 2069 2070 2071 2072 2073 2074
group subset_Cl_1 id 2075 2076 2077 2078 2079 2080 2081 2082 2083 2084
group subset_Cl_1 id 2085 2086 2087 2088 2089 2090 2091 2092 2093 2094
group subset_Cl_1 id 2095 2096 2097 2098 2099 2100 2101 2102 2103 2104
group subset_Cl_1 id 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114
group subset_Cl_1 id 2115 2116 2117 2118 2119 2120 2121 2122 2123 2124
group subset_Cl_1 id 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134
group subset_Cl_1 id 2135 2136 2137 2138 2139 2140 2141 2142 2143 2144
group subset_Cl_1 id 2145 2146 2147 2148 2149 2150 2151 2152 2153 2154
group subset_Cl_1 id 2155 2156 2157 2158 2159 2160 2161 2162 2163 2164
group subset_Cl_1 id 2165 2166 2167 2168 2169 2170 2171 2172 2173 2174
group subset_Cl_1 id 2175 2176 2177 2178 2179 2180 2181 2182 2183 2184
group subset_Cl_1 id 2185 2186 2187 2188 2189 2190 2191 2192 2193 2194
group subset_Cl_1 id 2195 2196 2197 2198 2199 2200 2201 2202 2203 2204
group subset_Cl_1 id 2205 2206 2207 2208 2209 2210 2211 2212 2213 2214
group subset_Cl_1 id 2215 2216 2217
group subset_O(SO4)_1 id 2219 2220 2221 2222 2224 2225 2226 2227 2229 2230
group subset_O(SO4)_1 id 2231 2232 2234 2235 2236 2237 2239 2240 2241 2242
group subset_O(SO4)_1 id 2244 2245 2246 2247 2249 2250 2251 2252 2254 2255
group subset_O(SO4)_1 id 2256 2257 2259 2260 2261 2262 2264 2265 2266 2267
group subset_O(SO4)_1 id 2269 2270 2271 2272 2274 2275 2276 2277 2279 2280
group subset_O(SO4)_1 id 2281 2282 2284 2285 2286 2287 2289 2290 2291 2292
group subset_O(SO4)_1 id 2294 2295 2296 2297 2299 2300 2301 2302 2304 2305
group subset_O(SO4)_1 id 2306 2307 2309 2310 2311 2312 2314 2315 2316 2317
group subset_O(SO4)_1 id 2319 2320 2321 2322 2324 2325 2326 2327 2329 2330
group subset_O(SO4)_1 id 2331 2332 2334 2335 2336 2337 2339 2340 2341 2342
group subset_O(SO4)_1 id 2344 2345 2346 2347 2349 2350 2351 2352 2354 2355
group subset_O(SO4)_1 id 2356 2357 2359 2360 2361 2362 2364 2365 2366 2367
group subset_O(SO4)_1 id 2369 2370 2371 2372
group subset_S(SO4)_1 id 2218 2223 2228 2233 2238 2243 2248 2253 2258 2263
group subset_S(SO4)_1 id 2268 2273 2278 2283 2288 2293 2298 2303 2308 2313
group subset_S(SO4)_1 id 2318 2323 2328 2333 2338 2343 2348 2353 2358 2363
group subset_S(SO4)_1 id 2368
group subset_O(H2O)_1 id 2373 2376 2379 2382 2385 2388 2391 2394 2397 2400
group subset_O(H2O)_1 id 2403 2406 2409 2412 2415 2418 2421 2424 2427 2430
group subset_O(H2O)_1 id 2433 2436 2439 2442 2445 2448 2451 2454 2457 2460
group subset_O(H2O)_1 id 2463 2466 2469 2472 2475 2478 2481 2484 2487 2490
group subset_O(H2O)_1 id 2493 2496 2499 2502 2505 2508 2511 2514 2517 2520
group subset_O(H2O)_1 id 2523 2526 2529 2532 2535 2538 2541 2544 2547 2550
group subset_O(H2O)_1 id 2553 2556 2559 2562 2565 2568 2571 2574 2577 2580
group subset_O(H2O)_1 id 2583 2586 2589 2592 2595 2598 2601 2604 2607 2610
group subset_O(H2O)_1 id 2613 2616 2619 2622 2625 2628 2631 2634 2637 2640
group subset_O(H2O)_1 id 2643 2646 2649 2652 2655 2658 2661 2664 2667 2670
group subset_O(H2O)_1 id 2673 2676 2679 2682 2685 2688 2691 2694 2697 2700
group subset_O(H2O)_1 id 2703 2706 2709 2712 2715 2718 2721 2724 2727 2730
group subset_O(H2O)_1 id 2733 2736 2739 2742 2745 2748 2751 2754 2757 2760
group subset_O(H2O)_1 id 2763 2766 2769 2772 2775 2778 2781 2784 2787 2790
group subset_O(H2O)_1 id 2793 2796 2799 2802 2805 2808 2811 2814 2817 2820
group subset_O(H2O)_1 id 2823 2826 2829 2832 2835 2838 2841 2844 2847 2850
group subset_O(H2O)_1 id 2853 2856 2859 2862 2865 2868 2871 2874 2877 2880
group subset_O(H2O)_1 id 2883 2886 2889 2892 2895 2898 2901 2904 2907 2910
group subset_O(H2O)_1 id 2913 2916 2919 2922 2925 2928 2931 2934 2937 2940
group subset_O(H2O)_1 id 2943 2946 2949 2952 2955 2958 2961 2964 2967 2970
group subset_O(H2O)_1 id 2973 2976 2979 2982 2985 2988 2991 2994 2997 3000
group subset_O(H2O)_1 id 3003 3006 3009 3012 3015 3018 3021 3024 3027 3030
group subset_O(H2O)_1 id 3033 3036 3039 3042 3045 3048 3051 3054 3057 3060
group subset_O(H2O)_1 id 3063 3066 3069 3072 3075 3078 3081 3084 3087 3090
group subset_O(H2O)_1 id 3093 3096 3099 3102 3105 3108 3111 3114 3117 3120
group subset_O(H2O)_1 id 3123 3126 3129 3132 3135 3138 3141 3144 3147 3150
group subset_O(H2O)_1 id 3153 3156 3159 3162 3165 3168 3171 3174 3177 3180
group subset_O(H2O)_1 id 3183 3186 3189 3192 3195 3198 3201 3204 3207 3210
group subset_O(H2O)_1 id 3213 3216 3219 3222 3225 3228 3231 3234 3237 3240
group subset_O(H2O)_1 id 3243 3246 3249 3252 3255 3258 3261 3264 3267 3270
group subset_O(H2O)_1 id 3273 3276 3279 3282 3285 3288 3291 3294 3297 3300
group subset_O(H2O)_1 id 3303 3306 3309 3312 3315 3318 3321 3324 3327 3330
group subset_O(H2O)_1 id 3333 3336 3339 3342 3345 3348 3351 3354 3357 3360
group subset_O(H2O)_1 id 3363 3366 3369 3372 3375 3378 3381 3384 3387 3390
group subset_O(H2O)_1 id 3393 3396 3399 3402 3405 3408 3411 3414 3417 3420
group subset_O(H2O)_1 id 3423 3426 3429 3432 3435 3438 3441 3444 3447 3450
group subset_O(H2O)_1 id 3453 3456 3459 3462 3465 3468 3471 3474 3477 3480
group subset_O(H2O)_1 id 3483 3486 3489 3492 3495 3498 3501 3504 3507 3510
group subset_O(H2O)_1 id 3513 3516 3519 3522 3525 3528 3531 3534 3537 3540
group subset_O(H2O)_1 id 3543 3546 3549 3552 3555 3558 3561 3564 3567 3570
group subset_O(H2O)_1 id 3573 3576 3579 3582 3585 3588 3591 3594 3597 3600
group subset_O(H2O)_1 id 3603 3606 3609 3612 3615 3618 3621 3624 3627 3630
group subset_O(H2O)_1 id 3633 3636 3639 3642 3645 3648 3651 3654 3657 3660
group subset_O(H2O)_1 id 3663 3666 3669 3672 3675 3678 3681 3684 3687 3690
group subset_O(H2O)_1 id 3693 3696 3699 3702 3705 3708 3711 3714 3717 3720
group subset_O(H2O)_1 id 3723 3726 3729 3732 3735 3738 3741 3744 3747 3750
group subset_O(H2O)_1 id 3753 3756 3759 3762 3765 3768 3771 3774 3777 3780
group subset_O(H2O)_1 id 3783 3786 3789 3792 3795 3798 3801 3804 3807 3810
group subset_O(H2O)_1 id 3813 3816 3819 3822 3825 3828 3831 3834 3837 3840
group subset_O(H2O)_1 id 3843 3846 3849 3852 3855 3858 3861 3864 3867 3870
group subset_O(H2O)_1 id 3873 3876 3879 3882 3885 3888 3891 3894 3897 3900
group subset_O(H2O)_1 id 3903 3906 3909 3912 3915 3918 3921 3924 3927 3930
group subset_O(H2O)_1 id 3933 3936 3939 3942 3945 3948 3951 3954 3957 3960
group subset_O(H2O)_1 id 3963 3966 3969 3972 3975 3978 3981 3984 3987 3990
group subset_O(H2O)_1 id 3993 3996 3999 4002 4005 4008 4011 4014 4017 4020
group subset_O(H2O)_1 id 4023 4026 4029 4032 4035 4038 4041 4044 4047 4050
group subset_O(H2O)_1 id 4053 4056 4059 4062 4065 4068 4071 4074 4077 4080
group subset_O(H2O)_1 id 4083 4086 4089 4092 4095 4098 4101 4104 4107 4110
group subset_O(H2O)_1 id 4113 4116 4119 4122 4125 4128 4131 4134 4137 4140
group subset_O(H2O)_1 id 4143 4146 4149 4152 4155 4158 4161 4164 4167 4170
group subset_O(H2O)_1 id 4173 4176 4179 4182 4185 4188 4191 4194 4197 4200
group subset_O(H2O)_1 id 4203 4206 4209 4212 4215 4218 4221 4224 4227 4230
group subset_O(H2O)_1 id 4233 4236 4239 4242 4245 4248 4251 4254 4257 4260
group subset_O(H2O)_1 id 4263 4266 4269 4272 4275 4278 4281 4284 4287 4290
group subset_O(H2O)_1 id 4293 4296 4299 4302 4305 4308 4311 4314 4317 4320
group subset_O(H2O)_1 id 4323 4326 4329 4332 4335 4338 4341 4344 4347 4350
group subset_O(H2O)_1 id 4353 4356 4359 4362 4365 4368 4371 4374 4377 4380
group subset_O(H2O)_1 id 4383 4386 4389 4392 4395 4398 4401 4404 4407 4410
group subset_O(H2O)_1 id 4413 4416 4419 4422 4425 4428 4431 4434 4437 4440
group subset_O(H2O)_1 id 4443 4446 4449 4452 4455 4458 4461 4464 4467 4470
group subset_O(H2O)_1 id 4473 4476 4479 4482 4485 4488 4491 4494 4497 4500
group subset_O(H2O)_1 id 4503 4506 4509 4512 4515 4518 4521 4524 4527 4530
group subset_O(H2O)_1 id 4533 4536 4539 4542 4545 4548 4551 4554 4557 4560
group subset_O(H2O)_1 id 4563 4566 4569 4572 4575 4578 4581 4584 4587 4590
group subset_O(H2O)_1 id 4593 4596 4599 4602 4605 4608 4611 4614 4617 4620
group subset_O(H2O)_1 id 4623 4626 4629 4632 4635 4638 4641 4644 4647 4650
group subset_O(H2O)_1 id 4653 4656 4659 4662 4665 4668 4671 4674 4677 4680
group subset_O(H2O)_1 id 4683 4686 4689 4692 4695 4698 4701 4704 4707 4710
group subset_O(H2O)_1 id 4713 4716 4719 4722 4725 4728 4731 4734 4737 4740
group subset_O(H2O)_1 id 4743 4746 4749 4752 4755 4758 4761 4764 4767 4770
group subset_O(H2O)_1 id 4773 4776 4779 4782 4785 4788 4791 4794 4797 4800
group subset_O(H2O)_1 id 4803 4806 4809 4812 4815 4818 4821 4824 4827 4830
group subset_O(H2O)_1 id 4833 4836 4839 4842 4845 4848 4851 4854 4857 4860
group subset_O(H2O)_1 id 4863 4866 4869 4872 4875 4878 4881 4884 4887 4890
group subset_O(H2O)_1 id 4893 4896 4899 4902 4905 4908 4911 4914 4917 4920
group subset_O(H2O)_1 id 4923 4926 4929 4932 4935 4938 4941 4944 4947 4950
group subset_O(H2O)_1 id 4953 4956 4959 4962 4965 4968 4971 4974 4977 4980
group subset_O(H2O)_1 id 4983 4986 4989 4992 4995 4998 5001 5004 5007 5010
group subset_O(H2O)_1 id 5013 5016 5019 5022 5025 5028 5031 5034 5037 5040
group subset_O(H2O)_1 id 5043 5046 5049 5052 5055 5058 5061 5064 5067 5070
group subset_O(H2O)_1 id 5073 5076 5079 5082 5085 5088 5091 5094 5097 5100
group subset_O(H2O)_1 id 5103 5106 5109 5112 5115 5118 5121 5124 5127 5130
group subset_O(H2O)_1 id 5133 5136 5139 5142 5145 5148 5151 5154 5157 5160
group subset_O(H2O)_1 id 5163 5166 5169 5172 5175 5178 5181 5184 5187 5190
group subset_O(H2O)_1 id 5193 5196 5199 5202 5205 5208 5211 5214 5217 5220
group subset_O(H2O)_1 id 5223 5226 5229 5232 5235 5238 5241 5244 5247 5250
group subset_O(H2O)_1 id 5253 5256 5259 5262 5265 5268 5271 5274 5277 5280
group subset_O(H2O)_1 id 5283 5286 5289 5292 5295 5298 5301 5304 5307 5310
group subset_O(H2O)_1 id 5313 5316 5319 5322 5325 5328 5331 5334 5337 5340
group subset_O(H2O)_1 id 5343 5346 5349 5352 5355 5358 5361 5364 5367 5370
group subset_O(H2O)_1 id 5373 5376 5379 5382 5385 5388 5391 5394 5397 5400
group subset_O(H2O)_1 id 5403 5406 5409 5412 5415 5418 5421 5424 5427 5430
group subset_O(H2O)_1 id 5433 5436 5439 5442 5445 5448 5451 5454 5457 5460
group subset_O(H2O)_1 id 5463 5466 5469 5472 5475 5478 5481 5484 5487 5490
group subset_O(H2O)_1 id 5493 5496 5499 5502 5505 5508 5511 5514 5517 5520
group subset_O(H2O)_1 id 5523 5526 5529 5532 5535 5538 5541 5544 5547 5550
group subset_O(H2O)_1 id 5553 5556 5559 5562 5565 5568 5571 5574 5577 5580
group subset_O(H2O)_1 id 5583 5586 5589 5592 5595 5598 5601 5604 5607 5610
group subset_O(H2O)_1 id 5613 5616 5619 5622 5625 5628 5631 5634 5637 5640
group subset_O(H2O)_1 id 5643 5646 5649 5652 5655 5658 5661 5664 5667 5670
group subset_O(H2O)_1 id 5673 5676 5679 5682 5685 5688 5691 5694 5697 5700
group subset_O(H2O)_1 id 5703 5706 5709 5712 5715 5718 5721 5724 5727 5730
group subset_O(H2O)_1 id 5733 5736 5739 5742 5745 5748 5751 5754 5757 5760
group subset_O(H2O)_1 id 5763 5766 5769 5772 5775 5778 5781 5784 5787 5790
group subset_O(H2O)_1 id 5793 5796 5799 5802 5805 5808 5811 5814 5817 5820
group subset_O(H2O)_1 id 5823 5826 5829 5832 5835 5838 5841 5844 5847 5850
group subset_O(H2O)_1 id 5853 5856 5859 5862 5865 5868 5871 5874 5877 5880
group subset_O(H2O)_1 id 5883 5886 5889 5892 5895 5898 5901 5904 5907 5910
group subset_O(H2O)_1 id 5913 5916 5919 5922 5925 5928 5931 5934 5937 5940
group subset_O(H2O)_1 id 5943 5946 5949 5952 5955 5958 5961 5964 5967 5970
group subset_O(H2O)_1 id 5973 5976 5979 5982 5985 5988 5991 5994 5997 6000
group subset_O(H2O)_1 id 6003 6006 6009 6012 6015 6018 6021 6024 6027 6030
group subset_O(H2O)_1 id 6033 6036 6039 6042 6045 6048 6051 6054 6057 6060
group subset_O(H2O)_1 id 6063 6066 6069 6072 6075 6078 6081 6084 6087 6090
group subset_O(H2O)_1 id 6093 6096 6099 6102 6105 6108 6111 6114 6117 6120
group subset_O(H2O)_1 id 6123 6126 6129 6132 6135 6138 6141 6144 6147 6150
group subset_O(H2O)_1 id 6153 6156 6159 6162 6165 6168 6171 6174 6177 6180
group subset_O(H2O)_1 id 6183 6186 6189 6192 6195 6198 6201 6204 6207 6210
group subset_O(H2O)_1 id 6213 6216 6219 6222 6225 6228 6231 6234 6237 6240
group subset_O(H2O)_1 id 6243 6246 6249 6252 6255 6258 6261 6264 6267 6270
group subset_O(H2O)_1 id 6273 6276 6279 6282 6285 6288 6291 6294 6297 6300
group subset_O(H2O)_1 id 6303 6306 6309 6312 6315 6318 6321 6324 6327 6330
group subset_O(H2O)_1 id 6333 6336 6339 6342 6345 6348 6351 6354 6357 6360
group subset_O(H2O)_1 id 6363 6366 6369 6372 6375 6378 6381 6384 6387 6390
group subset_O(H2O)_1 id 6393 6396 6399 6402 6405 6408 6411 6414 6417 6420
group subset_O(H2O)_1 id 6423 6426 6429 6432 6435 6438 6441 6444 6447 6450
group subset_O(H2O)_1 id 6453 6456 6459 6462 6465 6468 6471 6474 6477 6480
group subset_O(H2O)_1 id 6483 6486 6489 6492 6495 6498 6501 6504 6507 6510
group subset_O(H2O)_1 id 6513 6516 6519 6522 6525 6528 6531 6534 6537 6540
group subset_O(H2O)_1 id 6543 6546 6549 6552 6555 6558 6561 6564 6567 6570
group subset_O(H2O)_1 id 6573 6576 6579 6582 6585 6588 6591 6594 6597 6600
group subset_O(H2O)_1 id 6603 6606 6609 6612 6615 6618 6621 6624 6627 6630
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group subset_H(H2O)_1 id 7654 7655 7657 7658 7660 7661 7663 7664 7666 7667
group subset_H(H2O)_1 id 7669 7670 7672 7673 7675 7676 7678 7679 7681 7682
group subset_H(H2O)_1 id 7684 7685 7687 7688 7690 7691 7693 7694 7696 7697
group subset_H(H2O)_1 id 7699 7700 7702 7703 7705 7706 7708 7709 7711 7712
group subset_H(H2O)_1 id 7714 7715 7717 7718 7720 7721 7723 7724 7726 7727
group subset_H(H2O)_1 id 7729 7730 7732 7733 7735 7736 7738 7739 7741 7742
group subset_H(H2O)_1 id 7744 7745 7747 7748 7750 7751 7753 7754 7756 7757
group subset_H(H2O)_1 id 7759 7760 7762 7763 7765 7766 7768 7769 7771 7772
group subset_H(H2O)_1 id 7774 7775 7777 7778 7780 7781 7783 7784 7786 7787
group subset_H(H2O)_1 id 7789 7790 7792 7793 7795 7796 7798 7799 7801 7802
group subset_H(H2O)_1 id 7804 7805 7807 7808 7810 7811 7813 7814 7816 7817
group subset_H(H2O)_1 id 7819 7820 7822 7823 7825 7826 7828 7829 7831 7832
group subset_H(H2O)_1 id 7834 7835 7837 7838 7840 7841 7843 7844 7846 7847
group subset_H(H2O)_1 id 7849 7850 7852 7853 7855 7856 7858 7859 7861 7862
group subset_H(H2O)_1 id 7864 7865 7867 7868 7870 7871 7873 7874 7876 7877
group subset_H(H2O)_1 id 7879 7880 7882 7883 7885 7886 7888 7889 7891 7892
group subset_H(H2O)_1 id 7894 7895 7897 7898 7900 7901 7903 7904 7906 7907
group subset_H(H2O)_1 id 7909 7910 7912 7913 7915 7916 7918 7919 7921 7922
group subset_H(H2O)_1 id 7924 7925 7927 7928 7930 7931 7933 7934 7936 7937
group subset_H(H2O)_1 id 7939 7940 7942 7943 7945 7946 7948 7949 7951 7952
group subset_H(H2O)_1 id 7954 7955 7957 7958 7960 7961 7963 7964 7966 7967
group subset_H(H2O)_1 id 7969 7970 7972 7973 7975 7976 7978 7979 7981 7982
group subset_H(H2O)_1 id 7984 7985 7987 7988 7990 7991 7993 7994 7996 7997
group subset_H(H2O)_1 id 7999 8000 8002 8003 8005 8006 8008 8009 8011 8012
group subset_H(H2O)_1 id 8014 8015 8017 8018 8020 8021 8023 8024 8026 8027
group subset_H(H2O)_1 id 8029 8030 8032 8033 8035 8036 8038 8039 8041 8042
group subset_H(H2O)_1 id 8044 8045 8047 8048 8050 8051 8053 8054 8056 8057
group subset_H(H2O)_1 id 8059 8060 8062 8063 8065 8066 8068 8069 8071 8072
group subset_H(H2O)_1 id 8074 8075 8077 8078 8080 8081 8083 8084 8086 8087
group subset_H(H2O)_1 id 8089 8090 8092 8093 8095 8096 8098 8099 8101 8102
group subset_H(H2O)_1 id 8104 8105 8107 8108 8110 8111 8113 8114 8116 8117
group subset_H(H2O)_1 id 8119 8120 8122 8123 8125 8126 8128 8129 8131 8132
group subset_H(H2O)_1 id 8134 8135 8137 8138 8140 8141 8143 8144 8146 8147
group subset_H(H2O)_1 id 8149 8150 8152 8153 8155 8156 8158 8159 8161 8162
group subset_H(H2O)_1 id 8164 8165 8167 8168 8170 8171 8173 8174 8176 8177
group subset_H(H2O)_1 id 8179 8180 8182 8183 8185 8186 8188 8189 8191 8192
group subset_H(H2O)_1 id 8194 8195 8197 8198 8200 8201 8203 8204 8206 8207
group subset_H(H2O)_1 id 8209 8210 8212 8213 8215 8216 8218 8219 8221 8222
group subset_H(H2O)_1 id 8224 8225 8227 8228 8230 8231 8233 8234 8236 8237
group subset_H(H2O)_1 id 8239 8240 8242 8243 8245 8246 8248 8249 8251 8252
group subset_H(H2O)_1 id 8254 8255 8257 8258 8260 8261 8263 8264 8266 8267
group subset_H(H2O)_1 id 8269 8270 8272 8273 8275 8276 8278 8279 8281 8282
group subset_H(H2O)_1 id 8284 8285 8287 8288 8290 8291 8293 8294 8296 8297
group subset_H(H2O)_1 id 8299 8300 8302 8303 8305 8306 8308 8309 8311 8312
group subset_H(H2O)_1 id 8314 8315 8317 8318 8320 8321 8323 8324 8326 8327
group subset_H(H2O)_1 id 8329 8330 8332 8333 8335 8336 8338 8339 8341 8342
group subset_H(H2O)_1 id 8344 8345 8347 8348 8350 8351 8353 8354 8356 8357
group subset_H(H2O)_1 id 8359 8360 8362 8363 8365 8366 8368 8369 8371 8372
group subset_H(H2O)_1 id 8374 8375 8377 8378 8380 8381 8383 8384 8386 8387
group subset_H(H2O)_1 id 8389 8390 8392 8393 8395 8396 8398 8399 8401 8402
group subset_H(H2O)_1 id 8404 8405 8407 8408 8410 8411 8413 8414 8416 8417
group subset_H(H2O)_1 id 8419 8420 8422 8423 8425 8426 8428 8429 8431 8432
group subset_H(H2O)_1 id 8434 8435 8437 8438 8440 8441 8443 8444 8446 8447
group subset_H(H2O)_1 id 8449 8450 8452 8453 8455 8456 8458 8459 8461 8462
group subset_H(H2O)_1 id 8464 8465 8467 8468 8470 8471 8473 8474 8476 8477
group subset_H(H2O)_1 id 8479 8480 8482 8483 8485 8486 8488 8489 8491 8492
group subset_H(H2O)_1 id 8494 8495 8497 8498 8500 8501 8503 8504 8506 8507
group subset_H(H2O)_1 id 8509 8510 8512 8513 8515 8516 8518 8519 8521 8522
group subset_H(H2O)_1 id 8524 8525 8527 8528 8530 8531 8533 8534 8536 8537
group subset_H(H2O)_1 id 8539 8540 8542 8543 8545 8546 8548 8549 8551 8552
group subset_H(H2O)_1 id 8554 8555 8557 8558 8560 8561 8563 8564 8566 8567
group subset_H(H2O)_1 id 8569 8570 8572 8573 8575 8576 8578 8579 8581 8582
group subset_H(H2O)_1 id 8584 8585 8587 8588 8590 8591 8593 8594 8596 8597
group subset_H(H2O)_1 id 8599 8600 8602 8603 8605 8606 8608 8609 8611 8612
group subset_H(H2O)_1 id 8614 8615 8617 8618 8620 8621 8623 8624 8626 8627
group subset_H(H2O)_1 id 8629 8630 8632 8633 8635 8636 8638 8639 8641 8642
group subset_H(H2O)_1 id 8644 8645 8647 8648 8650 8651 8653 8654 8656 8657
group subset_H(H2O)_1 id 8659 8660 8662 8663 8665 8666 8668 8669 8671 8672
group subset_H(H2O)_1 id 8674 8675 8677 8678 8680 8681 8683 8684 8686 8687
group subset_H(H2O)_1 id 8689 8690 8692 8693 8695 8696 8698 8699 8701 8702
group subset_H(H2O)_1 id 8704 8705 8707 8708 8710 8711 8713 8714 8716 8717
group subset_H(H2O)_1 id 8719 8720 8722 8723 8725 8726 8728 8729 8731 8732
group subset_H(H2O)_1 id 8734 8735 8737 8738 8740 8741 8743 8744 8746 8747
group subset_H(H2O)_1 id 8749 8750 8752 8753 8755 8756 8758 8759 8761 8762
group subset_H(H2O)_1 id 8764 8765 8767 8768 8770 8771 8773 8774 8776 8777
group subset_H(H2O)_1 id 8779 8780 8782 8783 8785 8786 8788 8789 8791 8792
group subset_H(H2O)_1 id 8794 8795 8797 8798 8800 8801 8803 8804 8806 8807
group subset_H(H2O)_1 id 8809 8810 8812 8813 8815 8816 8818 8819 8821 8822
group subset_H(H2O)_1 id 8824 8825 8827 8828 8830 8831 8833 8834 8836 8837
group subset_H(H2O)_1 id 8839 8840 8842 8843 8845 8846 8848 8849 8851 8852
group subset_H(H2O)_1 id 8854 8855 8857 8858 8860 8861 8863 8864 8866 8867
group subset_H(H2O)_1 id 8869 8870 8872 8873 8875 8876 8878 8879 8881 8882
group subset_H(H2O)_1 id 8884 8885 8887 8888 8890 8891 8893 8894 8896 8897
group subset_H(H2O)_1 id 8899 8900 8902 8903 8905 8906 8908 8909 8911 8912
group subset_H(H2O)_1 id 8914 8915 8917 8918 8920 8921 8923 8924 8926 8927
group subset_H(H2O)_1 id 8929 8930 8932 8933 8935 8936 8938 8939 8941 8942
group subset_H(H2O)_1 id 8944 8945 8947 8948 8950 8951 8953 8954 8956 8957
group subset_H(H2O)_1 id 8959 8960 8962 8963 8965 8966 8968 8969 8971 8972
group subset_H(H2O)_1 id 8974 8975 8977 8978 8980 8981 8983 8984 8986 8987
group subset_H(H2O)_1 id 8989 8990 8992 8993 8995 8996 8998 8999 9001 9002
group subset_H(H2O)_1 id 9004 9005 9007 9008 9010 9011 9013 9014 9016 9017
group subset_H(H2O)_1 id 9019 9020 9022 9023 9025 9026 9028 9029 9031 9032
group subset_H(H2O)_1 id 9034 9035 9037 9038 9040 9041 9043 9044 9046 9047
group subset_H(H2O)_1 id 9049 9050 9052 9053 9055 9056 9058 9059 9061 9062
group subset_H(H2O)_1 id 9064 9065 9067 9068 9070 9071 9073 9074 9076 9077
group subset_H(H2O)_1 id 9079 9080 9082 9083 9085 9086 9088 9089 9091 9092
group subset_H(H2O)_1 id 9094 9095 9097 9098 9100 9101 9103 9104 9106 9107
group subset_H(H2O)_1 id 9109 9110 9112 9113 9115 9116 9118 9119 9121 9122
group subset_H(H2O)_1 id 9124 9125 9127 9128 9130 9131 9133 9134 9136 9137
group subset_H(H2O)_1 id 9139 9140 9142 9143 9145 9146 9148 9149 9151 9152
group subset_H(H2O)_1 id 9154 9155 9157 9158 9160 9161 9163 9164 9166 9167
group subset_H(H2O)_1 id 9169 9170 9172 9173 9175 9176 9178 9179 9181 9182
group subset_H(H2O)_1 id 9184 9185 9187 9188 9190 9191 9193 9194 9196 9197
group subset_H(H2O)_1 id 9199 9200 9202 9203 9205 9206 9208 9209 9211 9212
group subset_H(H2O)_1 id 9214 9215 9217 9218 9220 9221 9223 9224 9226 9227
group subset_H(H2O)_1 id 9229 9230 9232 9233 9235 9236 9238 9239 9241 9242
group subset_H(H2O)_1 id 9244 9245 9247 9248 9250 9251 9253 9254 9256 9257
group subset_H(H2O)_1 id 9259 9260 9262 9263 9265 9266 9268 9269 9271 9272
group subset_H(H2O)_1 id 9274 9275 9277 9278 9280 9281 9283 9284 9286 9287
group subset_H(H2O)_1 id 9289 9290 9292 9293 9295 9296 9298 9299 9301 9302
group subset_H(H2O)_1 id 9304 9305 9307 9308 9310 9311 9313 9314 9316 9317
group subset_H(H2O)_1 id 9319 9320 9322 9323 9325 9326 9328 9329 9331 9332
group subset_H(H2O)_1 id 9334 9335 9337 9338 9340 9341 9343 9344 9346 9347
group subset_H(H2O)_1 id 9349 9350 9352 9353 9355 9356 9358 9359 9361 9362
group subset_H(H2O)_1 id 9364 9365 9367 9368 9370 9371 9373 9374 9376 9377
group subset_H(H2O)_1 id 9379 9380 9382 9383 9385 9386 9388 9389 9391 9392
group subset_H(H2O)_1 id 9394 9395 9397 9398 9400 9401 9403 9404 9406 9407
group subset_H(H2O)_1 id 9409 9410 9412 9413 9415 9416 9418 9419 9421 9422
group subset_H(H2O)_1 id 9424 9425 9427 9428 9430 9431 9433 9434 9436 9437
group subset_H(H2O)_1 id 9439 9440 9442 9443 9445 9446 9448 9449 9451 9452
group subset_H(H2O)_1 id 9454 9455 9457 9458 9460 9461 9463 9464 9466 9467
group subset_H(H2O)_1 id 9469 9470 9472 9473 9475 9476 9478 9479 9481 9482
group subset_H(H2O)_1 id 9484 9485 9487 9488 9490 9491 9493 9494 9496 9497
group subset_H(H2O)_1 id 9499 9500 9502 9503 9505 9506 9508 9509 9511 9512
group subset_H(H2O)_1 id 9514 9515 9517 9518 9520 9521 9523 9524 9526 9527
group subset_H(H2O)_1 id 9529 9530 9532 9533 9535 9536 9538 9539 9541 9542
group subset_H(H2O)_1 id 9544 9545 9547 9548 9550 9551 9553 9554 9556 9557
group subset_H(H2O)_1 id 9559 9560 9562 9563 9565 9566 9568 9569 9571 9572
group subset_H(H2O)_1 id 9574 9575 9577 9578 9580 9581 9583 9584 9586 9587
group subset_H(H2O)_1 id 9589 9590 9592 9593 9595 9596 9598 9599 9601 9602
group subset_H(H2O)_1 id 9604 9605 9607 9608 9610 9611 9613 9614 9616 9617
group subset_H(H2O)_1 id 9619 9620 9622 9623 9625 9626 9628 9629 9631 9632
group subset_H(H2O)_1 id 9634 9635 9637 9638 9640 9641 9643 9644 9646 9647
group subset_H(H2O)_1 id 9649 9650 9652 9653 9655 9656 9658 9659 9661 9662
group subset_H(H2O)_1 id 9664 9665 9667 9668 9670 9671 9673 9674 9676 9677
group subset_H(H2O)_1 id 9679 9680 9682 9683 9685 9686 9688 9689 9691 9692
group subset_H(H2O)_1 id 9694 9695 9697 9698 9700 9701 9703 9704 9706 9707
group subset_H(H2O)_1 id 9709 9710 9712 9713 9715 9716 9718 9719 9721 9722
group subset_H(H2O)_1 id 9724 9725 9727 9728 9730 9731 9733 9734 9736 9737
group subset_H(H2O)_1 id 9739 9740 9742 9743 9745 9746 9748 9749 9751 9752
group subset_H(H2O)_1 id 9754 9755 9757 9758 9760 9761 9763 9764 9766 9767
group subset_H(H2O)_1 id 9769 9770 9772 9773 9775 9776 9778 9779 9781 9782
group subset_H(H2O)_1 id 9784 9785 9787 9788 9790 9791 9793 9794 9796 9797
group subset_H(H2O)_1 id 9799 9800 9802 9803 9805 9806 9808 9809 9811 9812
group subset_H(H2O)_1 id 9814 9815 9817 9818 9820 9821 9823 9824 9826 9827
group subset_H(H2O)_1 id 9829 9830 9832 9833 9835 9836 9838 9839 9841 9842
group subset_H(H2O)_1 id 9844 9845 9847 9848 9850 9851 9853 9854 9856 9857
group subset_H(H2O)_1 id 9859 9860 9862 9863 9865 9866 9868 9869 9871 9872
group subset_H(H2O)_1 id 9874 9875 9877 9878 9880 9881 9883 9884 9886 9887
group subset_H(H2O)_1 id 9889 9890 9892 9893 9895 9896 9898 9899 9901 9902
group subset_H(H2O)_1 id 9904 9905 9907 9908 9910 9911 9913 9914 9916 9917
group subset_H(H2O)_1 id 9919 9920 9922 9923 9925 9926 9928 9929 9931 9932
group subset_H(H2O)_1 id 9934 9935 9937 9938 9940 9941 9943 9944 9946 9947
group subset_H(H2O)_1 id 9949 9950 9952 9953 9955 9956 9958 9959 9961 9962
group subset_H(H2O)_1 id 9964 9965 9967 9968 9970 9971 9973 9974 9976 9977
group subset_H(H2O)_1 id 9979 9980 9982 9983 9985 9986 9988 9989 9991 9992
group subset_H(H2O)_1 id 9994 9995 9997 9998 10000 10001 10003 10004 10006 10007
group subset_H(H2O)_1 id 10009 10010 10012 10013 10015 10016 10018 10019 10021 10022
group subset_H(H2O)_1 id 10024 10025 10027 10028 10030 10031 10033 10034 10036 10037
group subset_H(H2O)_1 id 10039 10040 10042 10043 10045 10046 10048 10049 10051 10052
group subset_H(H2O)_1 id 10054 10055 10057 10058 10060 10061 10063 10064 10066 10067
group subset_H(H2O)_1 id 10069 10070 10072 10073 10075 10076 10078 10079 10081 10082
group subset_H(H2O)_1 id 10084 10085 10087 10088 10090 10091 10093 10094 10096 10097
group subset_H(H2O)_1 id 10099 10100 10102 10103 10105 10106 10108 10109 10111 10112
group subset_H(H2O)_1 id 10114 10115 10117 10118 10120 10121 10123 10124 10126 10127
group subset_H(H2O)_1 id 10129 10130 10132 10133 10135 10136 10138 10139 10141 10142
group subset_H(H2O)_1 id 10144 10145 10147 10148 10150 10151 10153 10154 10156 10157
group subset_H(H2O)_1 id 10159 10160 10162 10163 10165 10166 10168 10169 10171 10172
group subset_H(H2O)_1 id 10174 10175 10177 10178 10180 10181 10183 10184 10186 10187
group subset_H(H2O)_1 id 10189 10190 10192 10193 10195 10196 10198 10199 10201 10202
group subset_H(H2O)_1 id 10204 10205 10207 10208 10210 10211 10213 10214 10216 10217
group subset_H(H2O)_1 id 10219 10220 10222 10223 10225 10226 10228 10229 10231 10232
group subset_H(H2O)_1 id 10234 10235 10237 10238 10240 10241 10243 10244 10246 10247
group subset_H(H2O)_1 id 10249 10250 10252 10253 10255 10256 10258 10259 10261 10262
group subset_H(H2O)_1 id 10264 10265 10267 10268 10270 10271 10273 10274 10276 10277
group subset_H(H2O)_1 id 10279 10280 10282 10283 10285 10286 10288 10289 10291 10292
group subset_H(H2O)_1 id 10294 10295 10297 10298 10300 10301 10303 10304 10306 10307
group subset_H(H2O)_1 id 10309 10310 10312 10313 10315 10316 10318 10319 10321 10322
group subset_H(H2O)_1 id 10324 10325 10327 10328 10330 10331 10333 10334 10336 10337
group subset_H(H2O)_1 id 10339 10340 10342 10343 10345 10346 10348 10349 10351 10352
group subset_H(H2O)_1 id 10354 10355 10357 10358 10360 10361 10363 10364 10366 10367
group subset_H(H2O)_1 id 10369 10370 10372 10373 10375 10376 10378 10379 10381 10382
group subset_H(H2O)_1 id 10384 10385 10387 10388 10390 10391 10393 10394 10396 10397
group subset_H(H2O)_1 id 10399 10400 10402 10403 10405 10406 10408 10409 10411 10412
group subset_H(H2O)_1 id 10414 10415 10417 10418 10420 10421 10423 10424 10426 10427
group subset_H(H2O)_1 id 10429 10430 10432 10433 10435 10436 10438 10439 10441 10442
group subset_H(H2O)_1 id 10444 10445 10447 10448 10450 10451 10453 10454 10456 10457
group subset_H(H2O)_1 id 10459 10460 10462 10463 10465 10466 10468 10469 10471 10472
group subset_H(H2O)_1 id 10474 10475 10477 10478 10480 10481 10483 10484 10486 10487
group subset_H(H2O)_1 id 10489 10490 10492 10493 10495 10496 10498 10499 10501 10502
group subset_H(H2O)_1 id 10504 10505 10507 10508 10510 10511 10513 10514 10516 10517
group subset_H(H2O)_1 id 10519 10520 10522 10523 10525 10526 10528 10529 10531 10532
group subset_H(H2O)_1 id 10534 10535 10537 10538 10540 10541 10543 10544 10546 10547
group subset_H(H2O)_1 id 10549 10550 10552 10553 10555 10556 10558 10559 10561 10562
group subset_H(H2O)_1 id 10564 10565 10567 10568 10570 10571 10573 10574 10576 10577
group subset_H(H2O)_1 id 10579 10580 10582 10583 10585 10586 10588 10589 10591 10592
group subset_H(H2O)_1 id 10594 10595 10597 10598 10600 10601 10603 10604 10606 10607
group subset_H(H2O)_1 id 10609 10610 10612 10613 10615 10616 10618 10619 10621 10622
group subset_H(H2O)_1 id 10624 10625 10627 10628 10630 10631 10633 10634 10636 10637
group subset_H(H2O)_1 id 10639 10640 10642 10643 10645 10646 10648 10649 10651 10652
group subset_H(H2O)_1 id 10654 10655 10657 10658 10660 10661 10663 10664 10666 10667
group subset_H(H2O)_1 id 10669 10670 10672 10673 10675 10676 10678 10679 10681 10682
group subset_H(H2O)_1 id 10684 10685 10687 10688 10690 10691 10693 10694 10696 10697
group subset_H(H2O)_1 id 10699 10700 10702 10703 10705 10706 10708 10709 10711 10712
group subset_H(H2O)_1 id 10714 10715 10717 10718 10720 10721 10723 10724 10726 10727
group subset_H(H2O)_1 id 10729 10730 10732 10733 10735 10736 10738 10739 10741 10742
group subset_H(H2O)_1 id 10744 10745 10747 10748 10750 10751 10753 10754 10756 10757
group subset_H(H2O)_1 id 10759 10760 10762 10763 10765 10766 10768 10769 10771 10772
group subset_H(H2O)_1 id 10774 10775 10777 10778 10780 10781 10783 10784 10786 10787
group subset_H(H2O)_1 id 10789 10790 10792 10793 10795 10796 10798 10799 10801 10802
group subset_H(H2O)_1 id 10804 10805 10807 10808
group subset_jiemian-Na id 1645 1668 1677
group subset_jiemian-Cl id 2108 2127 2184 2190 2202
group subset_jiemian-K id 1708 1715
group subset_jiemian-o id 2379 2481 2544 2613 2634 2751 2844 2856 2898 3039
group subset_jiemian-o id 3093 3102 3213 3321 3426 3441 3492 3516 3585 3594
group subset_jiemian-o id 3678 3714 3726 3948 3951 4086 4203 4251 4326 4362
group subset_jiemian-o id 4677 4845 4899 4986 5178 5283 5379 5481 5511 5517
group subset_jiemian-o id 5538 5631 5655 5673 5796 5862 6120 6384 6474 6495
group subset_jiemian-o id 6498 6762 6810 6828 6837 7029 7041 7047 7185 7431
group subset_jiemian-o id 7539 7599 7683 7944 7947 7983 8010 8076 8250 8430
group subset_jiemian-o id 8526 8577 8583 8661 8733 8799 8805 8925 8946 8997
group subset_jiemian-o id 9096 9138 9405 9558 9618 9621 9726 9762 9789 9798
group subset_jiemian-o id 9909 10167 10287 10377 10404 10557 10788
group subset_jiemian-h id 2377 2380 2482 2483 2545 2546 2614 2615 2635 2636
group subset_jiemian-h id 2752 2753 2845 2846 2857 2858 2899 2900 3040 3041
group subset_jiemian-h id 3088 3094 3095 3103 3214 3215 3322 3323 3427 3428
group subset_jiemian-h id 3442 3443 3493 3494 3517 3518 3586 3587 3595 3679
group subset_jiemian-h id 3680 3715 3716 3727 3728 3949 3950 3952 3953 3970
group subset_jiemian-h id 3971 4087 4088 4105 4106 4195 4204 4205 4252 4253
group subset_jiemian-h id 4327 4328 4363 4364 4678 4679 4766 4846 4847 4900
group subset_jiemian-h id 4901 4987 4988 5179 5180 5284 5285 5380 5381 5482
group subset_jiemian-h id 5483 5512 5513 5518 5519 5539 5540 5552 5632 5633
group subset_jiemian-h id 5656 5657 5674 5675 5797 5798 5863 5864 6221 6222
group subset_jiemian-h id 6329 6385 6386 6475 6476 6496 6499 6500 6763 6764
group subset_jiemian-h id 6811 6812 6829 6830 6838 6839 7030 7031 7042 7043
group subset_jiemian-h id 7048 7049 7186 7187 7432 7433 7540 7541 7600 7601
group subset_jiemian-h id 7684 7685 7937 7945 7946 7948 7949 7984 7985 8011
group subset_jiemian-h id 8012 8077 8078 8251 8252 8431 8432 8527 8528 8578
group subset_jiemian-h id 8579 8584 8585 8662 8663 8734 8735 8800 8801 8806
group subset_jiemian-h id 8807 8926 8927 8947 8948 8998 8999 9097 9098 9139
group subset_jiemian-h id 9140 9407 9559 9560 9619 9620 9622 9623 9724 9727
group subset_jiemian-h id 9728 9763 9764 9790 9791 9799 9800 9910 9911 10055
group subset_jiemian-h id 10076 10168 10169 10288 10289 10378 10379 10405 10406 10558
group subset_jiemian-h id 10559 10622 10789 10790
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
fix 2_2_fixed fixed setforce 0.0 0.0 0.0
minimize 0.0 1.0 3000 10000
undump sci
unfix 2_2_fixed
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
velocity fixed set 0.0 0.0 0.0
log 2.4_NVT.out
#-------------------------------------------------------------------------------
# Stage 2.4: NVT integration for 1 ns with a timestep of 1 fs
# Temperature 298.2 K
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 2 b 2
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 100000 100000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1
fix 3 movable ave/time 100 1 100 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt
fix 4 fixed setforce 0.0 0.0 0.0
restart 1000000 2.4.restart
dump sci all custom 100000 2.4.xyz id mol type q xs ys zs
timestep 1
run 1000000
undump sci
restart 0
dump sci all custom 1000000 2.4.xyz id mol type q xs ys zs
run 0
undump sci
unfix 1
unfix 2
unfix 3
unfix 4
unfix shaken
log 2.5_NVT.out
#-------------------------------------------------------------------------------
# Stage 2.5: NVT integration for 3 ns with a timestep of 1 fs
# Temperature 298.2 K
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 2 b 2
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 300000 300000 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 300 1 300 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
fix 4 fixed setforce 0.0 0.0 0.0
restart 3000000 2.5.restart
dump trj all custom 30000 2.5.Trajectory.xyz id mol type q xs ys zs
fix trjE all ave/time 30000 1 30000 v_etotal v_pe v_ke file 2.5.energies.txt
dump sci all custom 300000 2.5.xyz id mol type q xs ys zs
group rdfgroup_19 union subset_Mg_1 subset_Cl_1
compute rdf_19 rdfgroup_19 rdf 200 5 1
fix rdf_19 rdfgroup_19 ave/time 1 30000 30000 c_rdf_19[*] file 2.5_PairCorrelation_all_19.out mode vector
group rdfgroup_20 union subset_Mg_1 subset_O(SO4)_1
compute rdf_20 rdfgroup_20 rdf 200 5 8
fix rdf_20 rdfgroup_20 ave/time 1 30000 30000 c_rdf_20[*] file 2.5_PairCorrelation_all_20.out mode vector
group rdfgroup_21 union subset_Mg_1 subset_O(H2O)_1
compute rdf_21 rdfgroup_21 rdf 200 5 7
fix rdf_21 rdfgroup_21 ave/time 1 30000 30000 c_rdf_21[*] file 2.5_PairCorrelation_all_21.out mode vector
group rdfgroup_23 union subset_Cl_1 subset_H(H2O)_1
compute rdf_23 rdfgroup_23 rdf 200 1 2
fix rdf_23 rdfgroup_23 ave/time 1 30000 30000 c_rdf_23[*] file 2.5_PairCorrelation_all_23.out mode vector
group rdfgroup_24 union subset_Cl_1 subset_O(H2O)_1
compute rdf_24 rdfgroup_24 rdf 200 1 7
fix rdf_24 rdfgroup_24 ave/time 1 30000 30000 c_rdf_24[*] file 2.5_PairCorrelation_all_24.out mode vector
group rdfgroup_25 union subset_Cl_1 subset_O(SO4)_1
compute rdf_25 rdfgroup_25 rdf 200 1 8
fix rdf_25 rdfgroup_25 ave/time 1 30000 30000 c_rdf_25[*] file 2.5_PairCorrelation_all_25.out mode vector
group rdfgroup_26 union subset_S(SO4)_1 subset_H(H2O)_1
compute rdf_26 rdfgroup_26 rdf 200 9 2
fix rdf_26 rdfgroup_26 ave/time 1 30000 30000 c_rdf_26[*] file 2.5_PairCorrelation_all_26.out mode vector
group rdfgroup_27 union subset_S(SO4)_1 subset_O(H2O)_1
compute rdf_27 rdfgroup_27 rdf 200 9 7
fix rdf_27 rdfgroup_27 ave/time 1 30000 30000 c_rdf_27[*] file 2.5_PairCorrelation_all_27.out mode vector
group rdfgroup_28 union subset_O(SO4)_1 subset_H(H2O)_1
compute rdf_28 rdfgroup_28 rdf 200 8 2
fix rdf_28 rdfgroup_28 ave/time 1 30000 30000 c_rdf_28[*] file 2.5_PairCorrelation_all_28.out mode vector
group rdfgroup_22 union subset_jiemian-Na subset_jiemian-o
compute rdf_22 rdfgroup_22 rdf 200 6 7
fix rdf_22 rdfgroup_22 ave/time 1 30000 30000 c_rdf_22[*] file 2.5_PairCorrelation_all_22.out mode vector
group rdfgroup_12 union subset_jiemian-Na subset_jiemian-Cl
compute rdf_12 rdfgroup_12 rdf 200 6 1
fix rdf_12 rdfgroup_12 ave/time 1 30000 30000 c_rdf_12[*] file 2.5_PairCorrelation_all_12.out mode vector
group rdfgroup_13 union subset_jiemian-K subset_jiemian-o
compute rdf_13 rdfgroup_13 rdf 200 3 7
fix rdf_13 rdfgroup_13 ave/time 1 30000 30000 c_rdf_13[*] file 2.5_PairCorrelation_all_13.out mode vector
group rdfgroup_14 union subset_jiemian-Cl subset_jiemian-o
compute rdf_14 rdfgroup_14 rdf 200 1 7
fix rdf_14 rdfgroup_14 ave/time 1 30000 30000 c_rdf_14[*] file 2.5_PairCorrelation_all_14.out mode vector
group rdfgroup_15 union subset_jiemian-K subset_jiemian-Cl
compute rdf_15 rdfgroup_15 rdf 200 3 1
fix rdf_15 rdfgroup_15 ave/time 1 30000 30000 c_rdf_15[*] file 2.5_PairCorrelation_all_15.out mode vector
timestep 1
run 3000000
undump trj
unfix trjE
undump sci
restart 0
dump sci all custom 3000000 2.5.xyz id mol type q xs ys zs
run 0
undump sci
uncompute rdf_19
unfix rdf_19
group rdfgroup_19 delete
uncompute rdf_20
unfix rdf_20
group rdfgroup_20 delete
uncompute rdf_21
unfix rdf_21
group rdfgroup_21 delete
uncompute rdf_23
unfix rdf_23
group rdfgroup_23 delete
uncompute rdf_24
unfix rdf_24
group rdfgroup_24 delete
uncompute rdf_25
unfix rdf_25
group rdfgroup_25 delete
uncompute rdf_26
unfix rdf_26
group rdfgroup_26 delete
uncompute rdf_27
unfix rdf_27
group rdfgroup_27 delete
uncompute rdf_28
unfix rdf_28
group rdfgroup_28 delete
uncompute rdf_22
unfix rdf_22
group rdfgroup_22 delete
uncompute rdf_12
unfix rdf_12
group rdfgroup_12 delete
uncompute rdf_13
unfix rdf_13
group rdfgroup_13 delete
uncompute rdf_14
unfix rdf_14
group rdfgroup_14 delete
uncompute rdf_15
unfix rdf_15
group rdfgroup_15 delete
unfix 1
unfix 2
unfix 3
unfix 4
unfix shaken