| 1 |
+ |
<OOPSE version=4> |
| 2 |
+ |
<MetaData> |
| 3 |
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#include "gb.md" |
| 4 |
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#include "lj.md" |
| 5 |
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|
| 13 |
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} |
| 14 |
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|
| 15 |
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|
| 14 |
– |
initialConfig = "./gb-ar.in"; |
| 16 |
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|
| 17 |
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ensemble = NVE; |
| 18 |
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forceField = "DUFF"; |
| 25 |
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|
| 26 |
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sampleTime = 100; |
| 27 |
|
statusTime = 1; |
| 28 |
+ |
</MetaData> |
| 29 |
+ |
<Snapshot> |
| 30 |
+ |
<FrameData> |
| 31 |
+ |
Time: 10000 |
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Hmat: {{ 33.9578, 0, 0 }, { 0, 33.9578, 0 }, { 0, 0, 33.9578 }} |
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+ |
Thermostat: 3.3946e-05 , -0.513697 |
| 34 |
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Barostat: {{ 6.90229e-06, 0, 0 }, { 0, 6.90229e-06, 0 }, { 0, 0, 6.90229e-06 }} |
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</FrameData> |
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<StuntDoubles> |
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862 pv 13.796415 -7.992617 -5.900957 6.740000e-04 1.722000e-03 -1.896000e-03 |
| 900 |
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</StuntDoubles> |
| 901 |
+ |
</Snapshot> |
| 902 |
+ |
</OOPSE> |
