| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "lj.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Ar"; |
| 8 |
nMol = 500; |
| 9 |
} |
| 10 |
|
| 11 |
|
| 12 |
forceField = "LJ"; |
| 13 |
targetTemp = 135.1344; |
| 14 |
tauThermostat = 1e3; |
| 15 |
cutoffRadius = 9.0; |
| 16 |
switchingRadius = 7.65; |
| 17 |
|
| 18 |
ensemble = "NVE"; |
| 19 |
dt = 1.0; |
| 20 |
runTime = 1e3; |
| 21 |
|
| 22 |
sampleTime = 100; |
| 23 |
statusTime = 1; |
| 24 |
|
| 25 |
thermalTime = 1000.0; |
| 26 |
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 |
Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 34 |
</FrameData> |
| 35 |
<StuntDoubles> |
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488 pv -5.433681 10.857236 5.860821 3.730000e-04 8.650000e-04 -1.075000e-03 |
| 525 |
489 pv -1.134695 13.858477 7.607504 -1.088000e-03 -5.170000e-04 -1.957000e-03 |
| 526 |
490 pv -2.598762 13.23431 -0.107126 1.696000e-03 2.494000e-03 -9.080000e-04 |
| 527 |
491 pv -4.160137 5.27363 8.87575 4.369000e-03 -1.528000e-03 7.290000e-04 |
| 528 |
492 pv 1.619908 7.918684 2.363783 -2.227000e-03 -2.499000e-03 -3.980000e-04 |
| 529 |
493 pv -2.662764 10.224332 9.086683 -2.260000e-03 -5.060000e-04 -1.950000e-04 |
| 530 |
494 pv 6.758964 8.825243 1.954988 -6.330000e-04 4.500000e-04 3.875000e-03 |
| 531 |
495 pv 4.526767 10.20153 10.869918 1.401000e-03 -2.191000e-03 5.060000e-04 |
| 532 |
496 pv 0.959246 9.528259 7.971117 -7.690000e-04 -1.273000e-03 -2.400000e-04 |
| 533 |
497 pv 7.66378 10.836893 9.376938 8.260000e-04 2.218000e-03 -2.472000e-03 |
| 534 |
498 pv 8.741367 15.36783 9.805711 -8.110000e-04 9.210000e-04 2.380000e-04 |
| 535 |
499 pv 13.58952 9.184725 4.22858 7.390000e-04 -1.082000e-03 2.363000e-03 |
| 536 |
</StuntDoubles> |
| 537 |
</Snapshot> |
| 538 |
</OOPSE> |
