| 1 |
+ |
<OOPSE version=4> |
| 2 |
+ |
<MetaData> |
| 3 |
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#include "lj.md" |
| 4 |
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|
| 5 |
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component{ |
| 11 |
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nMol = 855; |
| 12 |
|
} |
| 13 |
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|
| 12 |
– |
initialConfig = "./cutoff_test.in"; |
| 14 |
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cutoffPolicy = "max"; |
| 15 |
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|
| 16 |
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forceField = "LJ"; |
| 21 |
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|
| 22 |
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sampleTime = 10; |
| 23 |
|
statusTime = 1; |
| 24 |
+ |
</MetaData> |
| 25 |
+ |
<Snapshot> |
| 26 |
+ |
<FrameData> |
| 27 |
+ |
Time: 1000000 |
| 28 |
+ |
Hmat: {{ 22.4243, 0, 0 }, { 0, 22.4243, 0 }, { 0, 0, 22.4243 }} |
| 29 |
+ |
Thermostat: -8.64749e-06 , -0.34902 |
| 30 |
+ |
Barostat: {{ 2.2669e-05, 0, 0 }, { 0, 2.2669e-05, 0 }, { 0, 0, 2.2669e-05 }} |
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</FrameData> |
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<StuntDoubles> |
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</StuntDoubles> |
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</Snapshot> |
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</OOPSE> |
