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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 = "Ag"; |
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nMol = 12; |
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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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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
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0 pv 0 0 0 -7.100000e-04 -1.563000e-03 -1.861000e-03 |
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1 pv 0 4.09 6.617759014 -1.002000e-03 2.540000e-04 -2.680000e-04 |
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2 pv 0 -4.09 6.617759014 -1.188000e-03 -4.970000e-04 7.600000e-05 |
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3 pv 0 4.09 -6.617759014 -2.096000e-03 5.370000e-04 2.171000e-03 |
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4 pv 0 -4.09 -6.617759014 -1.400000e-04 2.340000e-03 -8.580000e-04 |
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5 pv 4.09 6.617759014 0 0.000000e+00 -3.282000e-03 4.970000e-04 |
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6 pv -4.09 6.617759014 0 0.000000e+00 1.126000e-03 -6.470000e-04 |
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7 pv 4.09 -6.617759014 0 0.000000e+00 -7.150000e-04 2.150000e-04 |
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8 pv -4.09 -6.617759014 0 1.470000e-03 4.730000e-04 2.846000e-03 |
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9 pv 6.617759014 0 4.09 3.213000e-03 5.880000e-04 6.100000e-04 |
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10 pv -6.617759014 0 4.09 1.312000e-03 -1.007000e-03 6.900000e-05 |
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11 pv 6.617759014 0 -4.09 -6.430000e-04 -1.496000e-03 4.024000e-03 |
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12 pv -6.617759014 0 -4.09 2.067000e-03 -9.920000e-04 -1.012000e-03 |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
