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chuckv |
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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 = "Ni"; |
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nMol = 600; |
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} |
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targetTemp = 10.0; |
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targetPressure = 1.0; |
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forceField = "SC"; |
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forceFieldFileName = "SuttonChen.QSC.frc"; |
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//forceFieldVariant="QSC"; |
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ensemble = "NVT"; |
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dt = 4.0; |
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runTime = 1e4; |
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thermalTime = 400.0; |
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sampleTime = 1000.0; |
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seed = 985456376; |
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tempSet="true"; |
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useInitialExtendedSystemState="false"; |
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useInitialTime="false"; |
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tauThermostat = 1E3; |
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tauBarostat = 1E4; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 0 |
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Hmat: {{ 21.33205625, 0, 0 }, { 0, 24.64660468, 0 }, { 0, 0, 7766.558376 }} |
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Thermostat: -1.825283251e-05 , -1.418181788 |
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Barostat: {{ 4.567435764e-06, 2.515401977e-06, 3.369925687e-06 }, { 2.515401977e-06, 1.147714037e-06, -3.290536577e-06 }, { 3.369925687e-06, -3.290536577e-06, -7.352678128e-06 }} |
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</FrameData> |
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<StuntDoubles> |
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630 |
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633 |
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635 |
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637 |
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638 |
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639 |
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599 pv -10.16299209 7.308038169 46.30578102 -2.523435e-05 -1.394179e-04 5.084761e-04 |
640 |
|
|
</StuntDoubles> |
641 |
|
|
</Snapshot> |
642 |
|
|
</OOPSE> |