| 1 |
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<OOPSE version=4> |
| 2 |
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<MetaData> |
| 3 |
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#include "lj.md" |
| 4 |
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| 5 |
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| 8 |
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nMol = 500; |
| 9 |
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} |
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– |
initialConfig = "./500.in"; |
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|
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forceField = "LJ"; |
| 13 |
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targetTemp = 135.1344; |
| 24 |
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|
| 25 |
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thermalTime = 1000.0; |
| 26 |
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tempSet = "false"; |
| 27 |
+ |
</MetaData> |
| 28 |
+ |
<Snapshot> |
| 29 |
+ |
<FrameData> |
| 30 |
+ |
Time: 10000 |
| 31 |
+ |
Hmat: {{ 28.569, 0, 0 }, { 0, 28.569, 0 }, { 0, 0, 28.569 }} |
| 32 |
+ |
Thermostat: 6.69307e-07 , 0.0146392 |
| 33 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
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456 pv 4.23102 -4.182891 9.77681 -8.370000e-04 -6.810000e-04 4.980000e-04 |
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475 pv 3.285531 -0.860354 10.955107 1.740000e-03 8.300000e-04 4.130000e-04 |
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484 pv -2.847426 3.456228 6.026583 -3.670000e-04 -2.520000e-04 -2.449000e-03 |
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486 pv -5.968857 9.529407 9.017223 -1.760000e-03 -2.280000e-03 -5.160000e-04 |
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487 pv -8.012386 13.274078 8.19816 3.300000e-05 2.759000e-03 -3.143000e-03 |
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488 pv -5.433681 10.857236 5.860821 3.730000e-04 8.650000e-04 -1.075000e-03 |
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489 pv -1.134695 13.858477 7.607504 -1.088000e-03 -5.170000e-04 -1.957000e-03 |
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491 pv -4.160137 5.27363 8.87575 4.369000e-03 -1.528000e-03 7.290000e-04 |
| 528 |
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492 pv 1.619908 7.918684 2.363783 -2.227000e-03 -2.499000e-03 -3.980000e-04 |
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493 pv -2.662764 10.224332 9.086683 -2.260000e-03 -5.060000e-04 -1.950000e-04 |
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494 pv 6.758964 8.825243 1.954988 -6.330000e-04 4.500000e-04 3.875000e-03 |
| 531 |
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495 pv 4.526767 10.20153 10.869918 1.401000e-03 -2.191000e-03 5.060000e-04 |
| 532 |
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496 pv 0.959246 9.528259 7.971117 -7.690000e-04 -1.273000e-03 -2.400000e-04 |
| 533 |
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497 pv 7.66378 10.836893 9.376938 8.260000e-04 2.218000e-03 -2.472000e-03 |
| 534 |
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498 pv 8.741367 15.36783 9.805711 -8.110000e-04 9.210000e-04 2.380000e-04 |
| 535 |
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499 pv 13.58952 9.184725 4.22858 7.390000e-04 -1.082000e-03 2.363000e-03 |
| 536 |
+ |
</StuntDoubles> |
| 537 |
+ |
</Snapshot> |
| 538 |
+ |
</OOPSE> |
