| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "metals.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "Au"; |
| 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 = 10.0; |
| 24 |
seed = 985456376; |
| 25 |
|
| 26 |
tempSet="true"; |
| 27 |
useInitialExtendedSystemState="false"; |
| 28 |
useInitialTime="false"; |
| 29 |
tauThermostat = 1E3; |
| 30 |
tauBarostat = 5E3; |
| 31 |
</MetaData> |
| 32 |
<Snapshot> |
| 33 |
<FrameData> |
| 34 |
Time: 0 |
| 35 |
Hmat: {{ 24.9848, 0, 0 }, { 0, 28.85, 0 }, { 0, 0, 10000 }} |
| 36 |
</FrameData> |
| 37 |
<StuntDoubles> |
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| 637 |
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| 638 |
</StuntDoubles> |
| 639 |
</Snapshot> |
| 640 |
</OOPSE> |
