| 1 |
<OOPSE version=4> |
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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 = "GBlinear"; |
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nMol = 2; |
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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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|
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|
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|
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ensemble = NVT; |
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targetTemp = 1; |
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tauThermostat = 1000; |
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forceField = "DUFF"; |
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|
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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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sampleTime = 100; |
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statusTime = 100; |
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</MetaData> |
| 33 |
<Snapshot> |
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<FrameData> |
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Time: 0 |
| 36 |
Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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</FrameData> |
| 38 |
<StuntDoubles> |
| 39 |
0 pvqj -7 0 -4 0.000000e+00 0.000000e+00 0.000000e+00 5.000000e-01 5.000000e-01 5.000000e-01 5.000000e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
| 40 |
1 pvqj 7 0 2 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 |
| 41 |
2 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
| 42 |
</StuntDoubles> |
| 43 |
</Snapshot> |
| 44 |
</OOPSE> |
