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<OOPSE version=4> |
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<MetaData> |
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#include "lj.md" |
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|
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|
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component{ |
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type = "Ar"; |
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nMol = 108; |
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} |
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|
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|
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forceField = "LJ"; |
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targetTemp = 119.8; |
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|
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|
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ensemble = "NVT"; |
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tauThermostat = 1e3; |
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dt = 1.0; |
| 19 |
runTime = 1e5; |
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|
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sampleTime = 100; |
| 22 |
statusTime = 10; |
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|
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thermalTime = 100.0; |
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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: 0 |
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Hmat: {{ 17.1431, 0, 0 }, { 0, 17.1431, 0 }, { 0, 0, 17.1431 }} |
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</FrameData> |
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<StuntDoubles> |
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</StuntDoubles> |
| 142 |
</Snapshot> |
| 143 |
</OOPSE> |
