| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
670 |
#include "gb.md" |
| 4 |
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#include "lj.md" |
| 5 |
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| 6 |
tim |
790 |
|
| 7 |
gezelter |
670 |
component{ |
| 8 |
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type = "C"; |
| 9 |
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nMol =1; |
| 10 |
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} |
| 11 |
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component{ |
| 12 |
gezelter |
983 |
type = "GBlinear"; |
| 13 |
gezelter |
670 |
nMol = 1; |
| 14 |
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} |
| 15 |
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| 16 |
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| 17 |
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| 18 |
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ensemble = NVE; |
| 19 |
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forceField = "DUFF"; |
| 20 |
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| 21 |
gezelter |
1782 |
cutoffMethod = "switched"; |
| 22 |
gezelter |
670 |
cutoffRadius = 20.0; |
| 23 |
|
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switchingRadius = 18.0; |
| 24 |
|
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dt = 1.0; |
| 25 |
|
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runTime = 1e5; |
| 26 |
|
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useInitialTime = "false"; |
| 27 |
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useInitialExtendedSystemState = "false"; |
| 28 |
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| 29 |
|
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thermalTime = 10; |
| 30 |
|
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sampleTime = 100; |
| 31 |
|
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statusTime = 100; |
| 32 |
chrisfen |
1028 |
</MetaData> |
| 33 |
|
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<Snapshot> |
| 34 |
|
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<FrameData> |
| 35 |
|
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Time: 0 |
| 36 |
|
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 37 |
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</FrameData> |
| 38 |
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<StuntDoubles> |
| 39 |
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0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00 |
| 40 |
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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 |
| 41 |
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</StuntDoubles> |
| 42 |
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</Snapshot> |
| 43 |
gezelter |
1390 |
</OpenMD> |
