| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "lj.md" |
| 4 |
|
| 5 |
component{ |
| 6 |
type = "Kr"; |
| 7 |
nMol = 9; |
| 8 |
} |
| 9 |
component{ |
| 10 |
type = "He"; |
| 11 |
nMol = 855; |
| 12 |
} |
| 13 |
|
| 14 |
cutoffPolicy = "mix"; |
| 15 |
|
| 16 |
forceField = "LJ"; |
| 17 |
targetTemp = 5; |
| 18 |
targetPressure = 1; |
| 19 |
tauThermostat = 1e3; |
| 20 |
tauBarostat = 1e3; |
| 21 |
|
| 22 |
ensemble = "NVE"; |
| 23 |
dt = 2; |
| 24 |
runTime = 1e5; |
| 25 |
|
| 26 |
sampleTime = 100; |
| 27 |
statusTime = 1; |
| 28 |
|
| 29 |
thermalTime = 1000.0; |
| 30 |
tempSet = "false"; |
| 31 |
</MetaData> |
| 32 |
<Snapshot> |
| 33 |
<FrameData> |
| 34 |
Time: 1000000 |
| 35 |
Hmat: {{ 22.4243, 0, 0 }, { 0, 22.4243, 0 }, { 0, 0, 22.4243 }} |
| 36 |
Thermostat: -8.64749e-06 , -0.34902 |
| 37 |
Barostat: {{ 2.2669e-05, 0, 0 }, { 0, 2.2669e-05, 0 }, { 0, 0, 2.2669e-05 }} |
| 38 |
</FrameData> |
| 39 |
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| 857 |
817 pv -41.989307 -23.158869 18.297689 3.300000e-04 -2.510000e-04 2.940000e-04 |
| 858 |
818 pv -13.235096 8.959896 31.326882 -8.850000e-04 1.040000e-04 -2.690000e-04 |
| 859 |
819 pv 83.304375 13.693318 2.428635 1.708000e-03 1.617000e-03 3.340000e-04 |
| 860 |
820 pv 0.216969 -11.376157 -7.619367 -3.030000e-04 -1.683000e-03 1.106000e-03 |
| 861 |
821 pv 11.180068 -51.055937 16.50755 -4.450000e-04 7.570000e-04 6.290000e-04 |
| 862 |
822 pv 34.362773 -29.030831 -3.63602 7.640000e-04 1.572000e-03 3.570000e-04 |
| 863 |
823 pv 14.674024 -4.324668 14.189753 -1.365000e-03 3.300000e-04 5.590000e-04 |
| 864 |
824 pv -21.377673 -2.126534 33.143871 -4.930000e-04 -1.616000e-03 -1.342000e-03 |
| 865 |
825 pv -16.353903 -53.400698 70.546104 -1.115000e-03 -1.760000e-04 -4.800000e-05 |
| 866 |
826 pv -32.476867 19.90503 12.70741 4.800000e-05 6.100000e-04 -5.510000e-04 |
| 867 |
827 pv -1.896216 -8.834138 24.431571 6.490000e-04 1.670000e-03 1.460000e-03 |
| 868 |
828 pv -15.41933 -29.686154 -14.255488 6.270000e-04 6.880000e-04 4.590000e-04 |
| 869 |
829 pv -0.760659 2.238074 37.356865 -3.640000e-04 1.648000e-03 3.600000e-05 |
| 870 |
830 pv -26.138907 22.360392 6.421281 -1.780000e-03 1.870000e-04 -1.700000e-05 |
| 871 |
831 pv 27.769233 -22.794111 73.727089 1.214000e-03 -4.700000e-05 1.420000e-04 |
| 872 |
832 pv 31.423255 -3.794565 -19.083666 -4.080000e-04 8.760000e-04 9.710000e-04 |
| 873 |
833 pv 24.69175 23.789096 17.193185 -5.630000e-04 -6.800000e-05 1.183000e-03 |
| 874 |
834 pv -23.823295 54.090803 -30.430397 -8.620000e-04 -5.050000e-04 9.490000e-04 |
| 875 |
835 pv 6.7858 -14.106077 -5.388297 -8.820000e-04 -1.300000e-03 1.403000e-03 |
| 876 |
836 pv -11.216664 -24.958323 10.392755 -3.710000e-04 -4.100000e-04 -7.160000e-04 |
| 877 |
837 pv 27.082097 -12.75521 -5.854917 -1.161000e-03 7.730000e-04 8.700000e-05 |
| 878 |
838 pv 23.198113 15.032225 13.064877 1.188000e-03 9.280000e-04 -6.900000e-04 |
| 879 |
839 pv 23.277451 53.017722 -15.768679 2.540000e-04 1.404000e-03 -8.060000e-04 |
| 880 |
840 pv -7.630046 10.711459 -7.357818 8.530000e-04 5.410000e-04 -5.890000e-04 |
| 881 |
841 pv -26.29519 6.980731 -0.074149 -3.350000e-04 -1.800000e-05 -8.490000e-04 |
| 882 |
842 pv -13.874425 -12.951939 2.267204 2.237000e-03 3.170000e-04 -1.175000e-03 |
| 883 |
843 pv 29.916158 -24.572005 -25.177744 5.660000e-04 -1.952000e-03 -3.760000e-04 |
| 884 |
844 pv -41.162514 -6.224403 5.834838 -1.471000e-03 -4.890000e-04 -3.740000e-04 |
| 885 |
845 pv 7.100643 33.2901 -28.14844 8.110000e-04 1.946000e-03 4.720000e-04 |
| 886 |
846 pv -10.745596 -19.950286 19.665493 -1.131000e-03 -1.089000e-03 7.590000e-04 |
| 887 |
847 pv 4.924897 7.618603 -7.061544 -1.570000e-04 2.841000e-03 8.850000e-04 |
| 888 |
848 pv 25.585888 -0.585397 15.819739 -7.200000e-05 2.283000e-03 -5.520000e-04 |
| 889 |
849 pv -10.102898 22.2258 13.751334 -1.340000e-04 -6.600000e-04 -1.380000e-04 |
| 890 |
850 pv -18.656026 20.405363 -30.891105 9.230000e-04 -1.740000e-04 -1.634000e-03 |
| 891 |
851 pv -58.878819 24.048046 -20.453224 -1.194000e-03 -3.220000e-04 1.810000e-04 |
| 892 |
852 pv -9.976565 37.787517 68.045316 -2.688000e-03 1.280000e-04 1.073000e-03 |
| 893 |
853 pv -13.342382 28.114738 36.046911 -6.000000e-04 4.910000e-04 1.200000e-05 |
| 894 |
854 pv 21.78072 -9.913331 11.018066 -3.510000e-04 6.220000e-04 -8.980000e-04 |
| 895 |
855 pv 1.642518 -2.936708 13.172829 -1.156000e-03 -7.200000e-05 1.148000e-03 |
| 896 |
856 pv -10.554639 -0.489448 27.068415 1.179000e-03 1.007000e-03 -1.584000e-03 |
| 897 |
857 pv -33.863871 62.337742 24.852382 -4.540000e-04 1.345000e-03 -1.696000e-03 |
| 898 |
858 pv 25.353965 21.58097 9.606278 -7.050000e-04 1.068000e-03 -6.920000e-04 |
| 899 |
859 pv -14.95923 18.078054 19.0746 -2.800000e-05 1.900000e-05 -1.225000e-03 |
| 900 |
860 pv -15.881823 -24.604507 1.811814 1.037000e-03 -1.750000e-04 9.090000e-04 |
| 901 |
861 pv -27.593264 -17.322829 -21.510371 1.351000e-03 -5.380000e-04 3.850000e-04 |
| 902 |
862 pv -25.222115 6.498717 20.242904 -1.979000e-03 2.022000e-03 1.270000e-04 |
| 903 |
863 pv 3.293249 -8.781485 -12.88307 -9.150000e-04 5.330000e-04 -2.000000e-06 |
| 904 |
</StuntDoubles> |
| 905 |
</Snapshot> |
| 906 |
</OOPSE> |
