| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Pt"; |
| 8 |
nMol = 600; |
| 9 |
} |
| 10 |
|
| 11 |
targetTemp = 10.0; |
| 12 |
targetPressure = 1.0; |
| 13 |
|
| 14 |
forceField = "SC"; |
| 15 |
forceFieldFileName = "SuttonChen.QSC.frc"; |
| 16 |
//forceFieldVariant="QSC"; |
| 17 |
|
| 18 |
ensemble = "NVT"; |
| 19 |
dt = 4.0; |
| 20 |
runTime = 1e4; |
| 21 |
|
| 22 |
thermalTime = 400.0; |
| 23 |
sampleTime = 1000.0; |
| 24 |
seed = 985456376; |
| 25 |
|
| 26 |
tempSet="true"; |
| 27 |
useInitialExtendedSystemState="false"; |
| 28 |
useInitialTime="false"; |
| 29 |
tauThermostat = 1E3; |
| 30 |
tauBarostat = 1E4; |
| 31 |
</MetaData> |
| 32 |
<Snapshot> |
| 33 |
<FrameData> |
| 34 |
Time: 0 |
| 35 |
Hmat: {{ 23.58341771, 0, 0 }, { 0, 27.30778665, 0 }, { 0, 0, 8819.235344 }} |
| 36 |
Thermostat: -8.864421252e-05 , 0.7226331044 |
| 37 |
Barostat: {{ -5.827223806e-05, 2.692859279e-06, 2.634456738e-06 }, { 2.692859279e-06, -4.990063342e-05, -4.6328946e-06 }, { 2.634456738e-06, -4.6328946e-06, -7.474075597e-05 }} |
| 38 |
</FrameData> |
| 39 |
<StuntDoubles> |
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594 pv -12.62728695 5.436008179 44.6572518 -1.556220e-04 1.857338e-05 2.791607e-05 |
| 635 |
595 pv -11.04445131 5.433228698 46.91041675 5.455049e-05 -1.985497e-04 2.060127e-04 |
| 636 |
596 pv -11.07153943 2.702921835 46.91581809 9.451826e-05 1.275711e-04 1.820209e-05 |
| 637 |
597 pv -12.65580758 10.88054634 44.66376902 -3.246018e-04 -3.303049e-04 2.524730e-04 |
| 638 |
598 pv -11.05351076 10.88266712 46.90662262 -1.228890e-04 8.209333e-05 2.734075e-04 |
| 639 |
599 pv -11.06216892 8.166460781 46.89493139 -1.384301e-05 -7.648163e-05 2.789389e-04 |
| 640 |
</StuntDoubles> |
| 641 |
</Snapshot> |
| 642 |
</OOPSE> |
