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<OpenMD version=1> |
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<MetaData> |
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#include "gb.md" |
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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 = "C"; |
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nMol =1; |
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} |
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component{ |
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type = "GBlinear"; |
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nMol = 1; |
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} |
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|
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|
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|
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ensemble = NVE; |
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forceField = "DUFF"; |
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|
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cutoffMethod = "switched"; |
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cutoffRadius = 20.0; |
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switchingRadius = 18.0; |
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dt = 1.0; |
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runTime = 1e5; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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|
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thermalTime = 10; |
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sampleTime = 100; |
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statusTime = 100; |
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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: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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</FrameData> |
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<StuntDoubles> |
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0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
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1 pvqj 7 0 1 0.000000e+00 0.000000e+00 0.000000e+00 7.071070e-01 7.071070e-01 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
