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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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gezelter |
3089 |
0 pv 0 0 0 0 0 0 |
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1 pv 0 0 4.08000552744279 0 0 0 |
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2 pv 3.6492678831747845 0 1.8246339415873922 0 0 0 |
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3 pv 1.1276857929276987 3.47066 1.8246339415873922 0 0 0 |
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4 pv -2.9523197345150907 2.14498584339471 1.8246339415873922 0 0 0 |
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5 pv -2.9523197345150907 -2.14498584339471 1.8246339415873922 0 0 0 |
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6 pv 1.1276857929276987 -3.47066 1.8246339415873922 0 0 0 |
| 53 |
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7 pv 2.9523197345150907 2.14498584339471 -1.8246339415873922 0 0 0 |
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8 pv -1.1276857929276987 3.47066 -1.8246339415873922 0 0 0 |
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9 pv -3.6492678831747845 0 -1.8246339415873922 0 0 0 |
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10 pv -1.1276857929276987 -3.47066 -1.8246339415873922 0 0 0 |
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11 pv 2.9523197345150907 -2.14498584339471 -1.8246339415873922 0 0 0 |
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12 pv 0 0 -4.08000552744279 0 0 0 |
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gezelter |
3088 |
</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
