| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
2 |
#include "lj.md" |
| 4 |
|
|
|
| 5 |
tim |
790 |
|
| 6 |
gezelter |
2 |
component{ |
| 7 |
|
|
type = "Ar"; |
| 8 |
|
|
nMol = 108; |
| 9 |
|
|
} |
| 10 |
|
|
|
| 11 |
|
|
|
| 12 |
|
|
forceField = "LJ"; |
| 13 |
|
|
targetTemp = 119.8; |
| 14 |
|
|
|
| 15 |
tim |
790 |
|
| 16 |
gezelter |
2 |
ensemble = "NVT"; |
| 17 |
|
|
tauThermostat = 1e3; |
| 18 |
|
|
dt = 1.0; |
| 19 |
gezelter |
1390 |
runTime = 1; |
| 20 |
gezelter |
2 |
|
| 21 |
gezelter |
584 |
sampleTime = 100; |
| 22 |
gezelter |
1390 |
statusTime = 1; |
| 23 |
gezelter |
2 |
|
| 24 |
|
|
thermalTime = 100.0; |
| 25 |
|
|
tempSet = "false"; |
| 26 |
gezelter |
1390 |
|
| 27 |
|
|
cutoffRadius = 8.0; |
| 28 |
|
|
switchingRadius = 8.0; |
| 29 |
|
|
|
| 30 |
chrisfen |
1028 |
</MetaData> |
| 31 |
|
|
<Snapshot> |
| 32 |
|
|
<FrameData> |
| 33 |
|
|
Time: 0 |
| 34 |
|
|
Hmat: {{ 17.1431, 0, 0 }, { 0, 17.1431, 0 }, { 0, 0, 17.1431 }} |
| 35 |
|
|
</FrameData> |
| 36 |
|
|
<StuntDoubles> |
| 37 |
|
|
0 pv 1.012626 -0.117121 -0.58296 -2.779000e-03 -4.740000e-04 3.745000e-03 |
| 38 |
|
|
1 pv 3.333614 2.448988 0.290653 3.520000e-04 1.080000e-03 7.660000e-04 |
| 39 |
|
|
2 pv -0.142696 2.63276 1.774969 -2.645000e-03 1.331000e-03 -1.590000e-03 |
| 40 |
|
|
3 pv 2.258165 0.082854 2.865801 1.876000e-03 -4.490000e-04 2.540000e-04 |
| 41 |
|
|
4 pv -0.5973 0.826776 5.410843 2.310000e-04 1.503000e-03 1.961000e-03 |
| 42 |
|
|
5 pv 1.831497 2.975482 6.054888 -2.790000e-03 -1.212000e-03 -1.900000e-03 |
| 43 |
|
|
6 pv 0.677293 2.173889 9.308338 -1.919000e-03 -2.530000e-03 1.600000e-04 |
| 44 |
|
|
7 pv 2.712353 -1.058929 9.271634 1.633000e-03 6.700000e-05 -2.410000e-03 |
| 45 |
|
|
8 pv -0.219978 -0.580745 11.316337 5.390000e-04 -1.885000e-03 1.415000e-03 |
| 46 |
|
|
9 pv 2.99841 3.458163 11.643155 -7.000000e-06 2.796000e-03 7.460000e-04 |
| 47 |
|
|
10 pv -0.174439 2.294757 13.534695 -5.630000e-04 -1.562000e-03 -1.309000e-03 |
| 48 |
|
|
11 pv 3.830565 -0.078228 15.051064 4.980000e-04 7.770000e-04 1.398000e-03 |
| 49 |
|
|
12 pv -0.334391 5.264623 -0.433242 -4.360000e-04 2.457000e-03 6.120000e-04 |
| 50 |
|
|
13 pv 2.511932 8.276077 0.074461 -1.883000e-03 -1.690000e-04 5.270000e-04 |
| 51 |
|
|
14 pv 0.02581 10.11912 2.375356 -1.076000e-03 -7.840000e-04 -1.490000e-03 |
| 52 |
|
|
15 pv 2.994394 5.721626 2.65779 -2.664000e-03 -2.913000e-03 -1.646000e-03 |
| 53 |
|
|
16 pv 0.320696 6.647778 5.099935 8.730000e-04 4.017000e-03 7.480000e-04 |
| 54 |
|
|
17 pv 3.142674 8.533196 6.526666 2.707000e-03 -3.060000e-04 -1.607000e-03 |
| 55 |
|
|
18 pv 0.16607 9.66105 8.770818 -1.773000e-03 -1.710000e-04 -2.436000e-03 |
| 56 |
|
|
19 pv 2.413982 5.815471 9.130208 -1.725000e-03 -1.528000e-03 1.155000e-03 |
| 57 |
|
|
20 pv -0.957337 5.042937 10.84209 2.214000e-03 3.193000e-03 1.478000e-03 |
| 58 |
|
|
21 pv 3.909093 8.562991 11.538046 -2.570000e-04 -4.364000e-03 3.980000e-04 |
| 59 |
|
|
22 pv -0.28891 7.528485 13.97886 -7.650000e-04 -2.552000e-03 -1.290000e-04 |
| 60 |
|
|
23 pv 2.849106 5.546767 14.845168 9.120000e-04 -9.860000e-04 1.379000e-03 |
| 61 |
|
|
24 pv -0.256996 10.472728 -0.916031 8.250000e-04 -5.110000e-04 4.510000e-04 |
| 62 |
|
|
25 pv 2.945464 14.234977 0.0863 -1.300000e-03 2.295000e-03 3.083000e-03 |
| 63 |
|
|
26 pv 0.311311 13.620832 2.993768 1.176000e-03 -2.952000e-03 1.250000e-04 |
| 64 |
|
|
27 pv 3.337067 12.036989 2.92501 1.978000e-03 7.850000e-04 1.920000e-04 |
| 65 |
|
|
28 pv 0.094459 11.569355 5.891582 1.025000e-03 1.265000e-03 -1.535000e-03 |
| 66 |
|
|
29 pv 1.57335 15.119531 5.816944 -1.340000e-04 3.800000e-04 2.649000e-03 |
| 67 |
|
|
30 pv -0.243805 13.988948 8.60596 -1.265000e-03 2.302000e-03 -5.980000e-04 |
| 68 |
|
|
31 pv 3.700451 11.389051 9.411774 4.480000e-04 -2.352000e-03 -5.650000e-04 |
| 69 |
|
|
32 pv 1.089954 11.845551 11.400332 1.200000e-03 -6.010000e-04 3.650000e-04 |
| 70 |
|
|
33 pv 3.813617 14.101522 12.232472 8.410000e-04 1.371000e-03 9.800000e-04 |
| 71 |
|
|
34 pv 0.309019 14.590027 14.109671 6.100000e-04 -9.490000e-04 -2.224000e-03 |
| 72 |
|
|
35 pv 3.648504 10.962774 14.029705 2.697000e-03 -2.689000e-03 -2.300000e-04 |
| 73 |
|
|
36 pv 6.560756 -0.120257 -0.037335 4.700000e-04 2.699000e-03 5.870000e-04 |
| 74 |
|
|
37 pv 8.274152 2.827511 -0.388637 -6.720000e-04 1.176000e-03 -1.986000e-03 |
| 75 |
|
|
38 pv 5.10292 3.173346 3.551963 1.154000e-03 9.370000e-04 1.560000e-03 |
| 76 |
|
|
39 pv 8.268822 0.05461 3.591502 -8.160000e-04 -4.380000e-04 -1.517000e-03 |
| 77 |
|
|
40 pv 4.805326 0.201183 6.122358 -4.000000e-05 6.340000e-04 -1.838000e-03 |
| 78 |
|
|
41 pv 8.086377 2.916935 5.534707 1.454000e-03 2.740000e-04 -1.320000e-04 |
| 79 |
|
|
42 pv 5.352439 3.67053 8.452231 7.000000e-06 1.740000e-04 -8.780000e-04 |
| 80 |
|
|
43 pv 7.769881 0.864288 8.651854 2.142000e-03 -1.335000e-03 1.056000e-03 |
| 81 |
|
|
44 pv 5.527369 0.491213 11.326557 -5.300000e-05 1.358000e-03 -1.040000e-03 |
| 82 |
|
|
45 pv 9.288215 1.970066 11.598072 1.968000e-03 -8.100000e-05 -1.609000e-03 |
| 83 |
|
|
46 pv 5.377162 3.205091 14.339674 -1.280000e-04 3.390000e-04 -3.040000e-04 |
| 84 |
|
|
47 pv 8.388905 -0.010605 14.232112 3.470000e-04 6.840000e-04 2.470000e-04 |
| 85 |
|
|
48 pv 5.698404 5.383852 0.623183 2.080000e-04 -2.614000e-03 -6.290000e-04 |
| 86 |
|
|
49 pv 8.057789 7.677149 0.259358 -2.772000e-03 1.670000e-03 1.099000e-03 |
| 87 |
|
|
50 pv 5.584626 8.283784 2.68634 -2.180000e-04 2.658000e-03 -1.250000e-04 |
| 88 |
|
|
51 pv 8.892524 4.849453 2.952673 -1.843000e-03 -4.620000e-04 1.400000e-04 |
| 89 |
|
|
52 pv 6.015614 6.040359 5.680563 9.840000e-04 2.260000e-04 -4.960000e-04 |
| 90 |
|
|
53 pv 7.01026 10.231306 6.260881 -8.420000e-04 -1.576000e-03 9.460000e-04 |
| 91 |
|
|
54 pv 6.263 7.779661 8.979243 -1.716000e-03 9.450000e-04 3.890000e-04 |
| 92 |
|
|
55 pv 8.881437 5.187757 8.45946 -4.190000e-04 1.000000e-03 3.540000e-04 |
| 93 |
|
|
56 pv 6.118838 5.155257 11.289875 1.111000e-03 2.918000e-03 -5.230000e-04 |
| 94 |
|
|
57 pv 9.856862 8.533675 10.690271 8.120000e-04 2.389000e-03 2.282000e-03 |
| 95 |
|
|
58 pv 5.629109 7.43084 14.727695 1.088000e-03 3.840000e-04 8.110000e-04 |
| 96 |
|
|
59 pv 8.725957 5.714425 13.875294 9.770000e-04 -2.543000e-03 -2.950000e-04 |
| 97 |
|
|
60 pv 5.249041 10.719522 0.029992 1.062000e-03 1.126000e-03 -1.072000e-03 |
| 98 |
|
|
61 pv 9.612061 14.822379 0.824556 1.754000e-03 -1.957000e-03 -5.370000e-04 |
| 99 |
|
|
62 pv 5.526259 14.376458 3.341998 -6.810000e-04 5.340000e-04 -2.543000e-03 |
| 100 |
|
|
63 pv 8.252704 11.936417 2.823153 1.324000e-03 9.130000e-04 -4.280000e-04 |
| 101 |
|
|
64 pv 4.12732 12.869712 6.28211 3.000000e-06 1.402000e-03 -7.180000e-04 |
| 102 |
|
|
65 pv 8.255577 14.463279 6.296057 1.235000e-03 2.400000e-05 -1.523000e-03 |
| 103 |
|
|
66 pv 5.811773 14.624799 9.219007 -2.262000e-03 -3.237000e-03 -1.860000e-03 |
| 104 |
|
|
67 pv 9.555069 11.334202 8.248991 -7.260000e-04 8.000000e-06 -1.472000e-03 |
| 105 |
|
|
68 pv 6.96412 10.931958 11.154364 1.491000e-03 9.760000e-04 -4.380000e-04 |
| 106 |
|
|
69 pv 8.875298 14.391489 10.786899 3.275000e-03 2.185000e-03 4.066000e-03 |
| 107 |
|
|
70 pv 6.552771 13.660835 15.003521 -2.438000e-03 1.400000e-04 -2.880000e-04 |
| 108 |
|
|
71 pv 8.549633 10.455755 14.767936 -9.980000e-04 -4.360000e-04 1.637000e-03 |
| 109 |
|
|
72 pv 11.534878 0.452126 -0.842571 2.005000e-03 -2.355000e-03 1.610000e-04 |
| 110 |
|
|
73 pv 14.286555 2.413645 -1.237791 9.030000e-04 -6.040000e-04 1.157000e-03 |
| 111 |
|
|
74 pv 11.199531 2.221925 1.853502 -2.683000e-03 1.010000e-03 1.747000e-03 |
| 112 |
|
|
75 pv 14.659031 -0.265361 2.178353 -1.470000e-04 -2.660000e-03 -9.370000e-04 |
| 113 |
|
|
76 pv 13.105946 1.978743 4.543231 8.050000e-04 8.060000e-04 -9.170000e-04 |
| 114 |
|
|
77 pv 15.126326 3.774111 7.174575 -1.241000e-03 2.485000e-03 1.717000e-03 |
| 115 |
|
|
78 pv 11.242292 2.663211 8.565186 2.025000e-03 -6.500000e-05 -2.920000e-04 |
| 116 |
|
|
79 pv 13.665103 0.169402 8.239239 4.600000e-05 2.782000e-03 -1.907000e-03 |
| 117 |
|
|
80 pv 11.460788 -0.638794 12.387694 1.512000e-03 1.341000e-03 -8.180000e-04 |
| 118 |
|
|
81 pv 14.269468 2.048059 11.607201 -5.293000e-03 -1.227000e-03 3.139000e-03 |
| 119 |
|
|
82 pv 11.199256 3.09583 14.322731 -3.241000e-03 4.740000e-04 1.484000e-03 |
| 120 |
|
|
83 pv 14.45851 -0.392267 14.013448 4.400000e-05 8.170000e-04 -7.460000e-04 |
| 121 |
|
|
84 pv 11.808848 5.128811 0.213271 1.030000e-03 1.284000e-03 -1.241000e-03 |
| 122 |
|
|
85 pv 14.124804 8.329053 0.347723 -1.311000e-03 -1.730000e-04 -2.371000e-03 |
| 123 |
|
|
86 pv 10.865366 8.801039 2.919093 1.004000e-03 -2.933000e-03 2.770000e-04 |
| 124 |
|
|
87 pv 14.647288 5.305829 2.657213 1.129000e-03 -1.816000e-03 2.039000e-03 |
| 125 |
|
|
88 pv 11.921946 5.416675 5.866698 -1.292000e-03 -2.397000e-03 5.360000e-04 |
| 126 |
|
|
89 pv 14.201551 9.043037 4.8429 2.042000e-03 8.160000e-04 -7.400000e-04 |
| 127 |
|
|
90 pv 10.02184 8.18781 6.372648 2.931000e-03 -8.300000e-05 3.056000e-03 |
| 128 |
|
|
91 pv 14.802961 7.108016 7.777867 1.486000e-03 7.610000e-04 1.333000e-03 |
| 129 |
|
|
92 pv 11.660731 4.940758 10.938249 3.420000e-04 -1.818000e-03 -2.132000e-03 |
| 130 |
|
|
93 pv 14.041291 8.994877 11.596204 5.040000e-04 -3.070000e-04 -3.271000e-03 |
| 131 |
|
|
94 pv 11.993852 8.277129 14.739459 2.250000e-04 1.070000e-04 -2.673000e-03 |
| 132 |
|
|
95 pv 13.773937 5.790119 13.633849 -2.160000e-04 2.509000e-03 -1.649000e-03 |
| 133 |
|
|
96 pv 11.276155 11.97771 -0.00913 1.100000e-04 9.800000e-04 5.280000e-04 |
| 134 |
|
|
97 pv 13.805842 14.209721 0.319118 3.550000e-04 -2.276000e-03 -2.220000e-04 |
| 135 |
|
|
98 pv 11.462834 15.501085 3.594934 2.072000e-03 2.450000e-04 4.458000e-03 |
| 136 |
|
|
99 pv 13.511288 12.024046 3.10192 -1.722000e-03 5.480000e-04 -1.500000e-04 |
| 137 |
|
|
100 pv 11.158048 11.518529 5.405592 1.294000e-03 -2.170000e-04 -5.010000e-04 |
| 138 |
|
|
101 pv 14.33279 14.47548 6.137423 8.100000e-05 1.185000e-03 7.960000e-04 |
| 139 |
|
|
102 pv 11.261677 14.699702 8.279857 6.840000e-04 -7.410000e-04 -9.400000e-04 |
| 140 |
|
|
103 pv 13.558249 10.810157 8.324759 -4.073000e-03 8.920000e-04 1.349000e-03 |
| 141 |
|
|
104 pv 11.090678 11.664875 12.020252 -9.300000e-05 -3.756000e-03 -4.370000e-04 |
| 142 |
|
|
105 pv 14.526208 13.582357 10.888594 -1.723000e-03 -2.148000e-03 -1.533000e-03 |
| 143 |
|
|
106 pv 10.509987 13.918961 14.563391 -1.990000e-03 -1.523000e-03 1.689000e-03 |
| 144 |
|
|
107 pv 14.409635 12.403795 13.931267 -2.499000e-03 1.285000e-03 1.700000e-04 |
| 145 |
|
|
</StuntDoubles> |
| 146 |
|
|
</Snapshot> |
| 147 |
gezelter |
1390 |
</OpenMD> |
