| 1 |
chrisfen |
2990 |
<OOPSE version=4> |
| 2 |
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<MetaData> |
| 3 |
gezelter |
1490 |
#include "water.md" |
| 4 |
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| 5 |
tim |
2489 |
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| 6 |
gezelter |
1490 |
component{ |
| 7 |
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type = "TIP4P"; |
| 8 |
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nMol = 2; |
| 9 |
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} |
| 10 |
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| 11 |
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| 12 |
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minimizer = CG; |
| 13 |
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minimizerMaxIter = 5000; |
| 14 |
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minimizerWriteFrq = 1; |
| 15 |
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minimizerStepSize = 0.0001; |
| 16 |
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|
| 17 |
chrisfen |
2326 |
forceField = "DUFF"; |
| 18 |
chrisfen |
2311 |
electrostaticSummationMethod = "none"; |
| 19 |
gezelter |
1490 |
dielectric = 80.0; |
| 20 |
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cutoffRadius = 12.0; |
| 21 |
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switchingRadius = 9.0; |
| 22 |
chrisfen |
2990 |
</MetaData> |
| 23 |
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<Snapshot> |
| 24 |
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<FrameData> |
| 25 |
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Time: 10000 |
| 26 |
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Hmat: {{ 60, 0, 0 }, { 0, 60, 0 }, { 0, 0, 60 }} |
| 27 |
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Thermostat: 0.136949 , 1115.21 |
| 28 |
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</FrameData> |
| 29 |
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<StuntDoubles> |
| 30 |
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0 pvqj -2.2274 -2.572 -2.8204 0.000000e+00 0.000000e+00 -0.000000e+00 -1.195100e-01 8.567900e-01 2.295800e-01 4.460100e-01 2.200000e-05 -2.700000e-05 7.000000e-06 |
| 31 |
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1 pvqj -2.2274 -2.572 0 -0.000000e+00 -0.000000e+00 0.000000e+00 3.998900e-01 7.681700e-01 -4.435100e-01 -2.308700e-01 -4.500000e-05 -7.000000e-06 -7.000000e-06 |
| 32 |
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</StuntDoubles> |
| 33 |
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</Snapshot> |
| 34 |
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</OOPSE> |
