| 1 |
<OOPSE version=4> |
| 2 |
<MetaData> |
| 3 |
#include "alkanes.md" |
| 4 |
|
| 5 |
|
| 6 |
component{ |
| 7 |
type = "butane"; |
| 8 |
nMol = 32; |
| 9 |
} |
| 10 |
|
| 11 |
dt = 1.0; |
| 12 |
forceField = "DUFF"; |
| 13 |
ensemble = NVE; |
| 14 |
runTime = 10000.0; |
| 15 |
sampleTime = 10.0; |
| 16 |
</MetaData> |
| 17 |
<Snapshot> |
| 18 |
<FrameData> |
| 19 |
Time: 0 |
| 20 |
Hmat: {{ 20, 0, 0 }, { 0, 20, 0 }, { 0, 0, 20 }} |
| 21 |
</FrameData> |
| 22 |
<StuntDoubles> |
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2 pv -2.631995 -2.560619 1.66053 -1.214000e-03 6.700000e-05 6.230000e-04 |
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7 pv 28.692358 12.585157 7.699654 1.915000e-03 4.575000e-03 7.900000e-04 |
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101 pv 13.014106 29.537555 -23.879123 -5.754000e-03 2.292000e-03 -2.598000e-03 |
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103 pv 15.500784 29.491126 -24.633429 7.400000e-04 6.569000e-03 4.056000e-03 |
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127 pv 11.520992 16.028228 22.847751 5.829000e-03 1.137000e-03 1.950000e-03 |
| 151 |
</StuntDoubles> |
| 152 |
</Snapshot> |
| 153 |
</OOPSE> |
