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<OpenMD version=1> |
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<MetaData> |
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#include "TestAtom.md" |
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component{ |
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type = "TEST"; |
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nMol = 2; |
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} |
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// ensemble = NgT; |
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// ensemble = NPrT; |
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// ensemble = NPTxyz; |
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ensemble = NgT; |
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forceField = "DUFF"; |
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forceFieldFileName = "Field.frc"; |
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cutoffRadius = 35.0; |
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switchingRadius =32.0; |
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targetTemp = 250.0; |
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targetPressure = 1.0; |
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surfaceTension = 0.0; |
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tauThermostat = 1e3; |
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tauBarostat = 1e5; |
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dt = 20; |
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runTime = 20; |
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// tempSet = "true"; |
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sampleTime = 20; |
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statusTime = 20; |
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// thermalTime = 1; |
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//resetTime = 5e2; |
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// useInitialTime = "false"; |
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// useInitialExtendedSystemState = false; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 30000000 |
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Hmat: {{ 167.4117949, 0, 0 }, { 0, 192.2101739, 0 }, { 0, 0, 168.7655036 }} |
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Thermostat: 6.561577322e-06 , -2.415346931 |
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Barostat: {{ -1.151721885e-07, 0, 0 }, { 0, 5.240323006e-08, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
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0 pvqj 0.0 0.0 0.0 7.093100e-05 -1.381681e-03 -1.519481e-03 1.0 0.0 0.0 0.0 -3.765982e-01 -2.299070e-01 -1.026296e-03 |
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1 pvqj 0.0 2.0 6.0 -4.213290e-05 1.255466e-03 8.277276e-04 0.5 0.0 0.5 0.0 -8.275834e-02 1.091971e+00 2.505469e-05 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
