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gezelter |
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<OOPSE version=4> |
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<MetaData> |
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#include "metals.md" |
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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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component{ |
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type = "Au"; |
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nMol = 4; |
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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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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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dt = 4.0; |
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runTime = 1.5e6; |
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usePeriodicBoundaryConditions = "false"; |
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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> |
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<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> |
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<StuntDoubles> |
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0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
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1 pv -5 -5 -5 0.000000e+00 0.000000e+00 0.000000e+00 |
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2 pv 5 5 5 0.000000e+00 0.000000e+00 0.000000e+00 |
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3 pv -5 5 -5 0.000000e+00 0.000000e+00 0.000000e+00 |
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4 pv 5 -5 5 0.000000e+00 0.000000e+00 0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
