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chuckv |
3378 |
<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 = "Au"; |
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nMol = 600; |
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} |
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chuckv |
3392 |
targetTemp = 1.0; |
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chuckv |
3378 |
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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chuckv |
3392 |
runTime = 5e5; |
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chuckv |
3378 |
|
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thermalTime = 400.0; |
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chuckv |
3392 |
sampleTime = 1000.0; |
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chuckv |
3378 |
seed = 985456376; |
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tempSet="true"; |
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useInitialExtendedSystemState="false"; |
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useInitialTime="false"; |
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chuckv |
3392 |
tauThermostat = 5E3; |
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tauBarostat = 5E4; |
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chuckv |
3378 |
</MetaData> |
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<Snapshot> |
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<FrameData> |
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chuckv |
3392 |
Time: 100000 |
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Hmat: {{ 24.6078969, 0, 0 }, { 0, 28.41945923, 0 }, { 0, 0, 7184.66343 }} |
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Thermostat: 0.0009528856532 , 145.7591504 |
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Barostat: {{ 3.89656984e-06, -5.697391994e-07, 1.130078055e-06 }, { -5.697391994e-07, 4.299154287e-06, 1.361400689e-06 }, { 1.130078055e-06, 1.361400689e-06, 5.026527546e-06 }} |
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chuckv |
3378 |
</FrameData> |
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<StuntDoubles> |
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chuckv |
3392 |
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635 |
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638 |
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639 |
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599 pv -11.50482269 8.517424387 47.07210013 1.376841e-05 4.263112e-05 -4.097675e-07 |
640 |
chuckv |
3378 |
</StuntDoubles> |
641 |
|
|
</Snapshot> |
642 |
|
|
</OOPSE> |