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<OOPSE version=4> |
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<MetaData> |
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#include "metals.md" |
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|
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|
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component{ |
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type = "Cu"; |
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nMol = 1; |
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} |
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|
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component{ |
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type = "Au"; |
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nMol = 6; |
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} |
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|
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|
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|
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forceField = "SC"; |
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forceFieldFileName = "SuttonChen.QSC.frc"; |
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targetTemp = 300.0; |
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|
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|
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ensemble = "LANGEVINDYNAMICS"; |
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langevinBufferRadius = 18.0; |
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frozenBufferRadius = 30.0; |
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viscosity=0.00890; |
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|
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dt = 4.0; |
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runTime = 1.5e6; |
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|
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usePeriodicBoundaryConditions = "false"; |
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|
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sampleTime = 10000.0; |
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statusTime = 1000.0; |
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thermalTime = 20.0; |
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tempSet = "false"; |
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</MetaData> |
| 38 |
<Snapshot> |
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<FrameData> |
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Time: 1000000 |
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Hmat: {{ 30.85, 0, 0 }, { 0, 30.85, 0 }, { 0, 0, 30.85 }} |
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Thermostat: 0 , 0 |
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</FrameData> |
| 44 |
<StuntDoubles> |
| 45 |
0 pv 0.000000 0.000000 0.000000 0.0 0.0 0.0 |
| 46 |
1 pv 4.04000 0.000000 0.000000 0.0 0.0 0.0 |
| 47 |
2 pv -4.04000 0.000000 0.000000 0.0 0.0 0.0 |
| 48 |
3 pv 0.000000 4.04000 0.000000 0.0 0.0 0.0 |
| 49 |
4 pv 0.000000 -4.04000 0.000000 0.0 0.0 0.0 |
| 50 |
5 pv 0.000000 0.000000 4.04000 0.0 0.0 0.0 |
| 51 |
6 pv 0.000000 0.000000 -4.04000 0.0 0.0 0.0 |
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</StuntDoubles> |
| 53 |
</Snapshot> |
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</OOPSE> |
