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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</StuntDoubles> |
639 |
</Snapshot> |
640 |
</OOPSE> |