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<OOPSE version=4> |
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<MetaData> |
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#include "alkanes.md" |
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nMol = 32; |
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} |
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|
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initialConfig = "./butane.in"; |
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dt = 1.0; |
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forceField = "DUFF"; |
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ensemble = NVE; |
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runTime = 10000.0; |
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sampleTime = 10.0; |
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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: {{ 20, 0, 0 }, { 0, 20, 0 }, { 0, 0, 20 }} |
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</FrameData> |
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<StuntDoubles> |
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+ |
</StuntDoubles> |
| 152 |
+ |
</Snapshot> |
| 153 |
+ |
</OOPSE> |
