| 1 |
chrisfen |
2990 |
<OOPSE version=4> |
| 2 |
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<MetaData> |
| 3 |
gezelter |
2092 |
#include "water.md" |
| 4 |
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| 5 |
tim |
2489 |
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| 6 |
gezelter |
2092 |
component{ |
| 7 |
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type = "SSD_E"; |
| 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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| 13 |
chrisfen |
2224 |
ensemble = NVT; |
| 14 |
chrisfen |
2326 |
forceField = "DUFF"; |
| 15 |
chrisfen |
2338 |
electrostaticSummationMethod = "none"; |
| 16 |
gezelter |
2092 |
dielectric = 80.0; |
| 17 |
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cutoffRadius = 9.0; |
| 18 |
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switchingRadius = 7.8; |
| 19 |
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| 20 |
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| 21 |
tim |
2489 |
|
| 22 |
chrisfen |
2229 |
targetTemp = 0.1; |
| 23 |
gezelter |
2092 |
targetPressure = 1.0; |
| 24 |
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| 25 |
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tauThermostat = 1e4; |
| 26 |
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tauBarostat = 1e4; |
| 27 |
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| 28 |
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dt = 1.0; |
| 29 |
chrisfen |
2229 |
runTime = 1e4; |
| 30 |
gezelter |
2092 |
|
| 31 |
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sampleTime = 1e2; |
| 32 |
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statusTime = 10; |
| 33 |
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useInitialTime = "false"; |
| 34 |
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useInitialExtendedSystemState = "false"; |
| 35 |
chrisfen |
2990 |
</MetaData> |
| 36 |
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<Snapshot> |
| 37 |
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<FrameData> |
| 38 |
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Time: 100000 |
| 39 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 40 |
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Thermostat: 0.0413948 , 4187.83 |
| 41 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 42 |
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</FrameData> |
| 43 |
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<StuntDoubles> |
| 44 |
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0 pvqj 1.192654 0.024173 0.011944 -0.000000e+00 0.000000e+00 -0.000000e+00 6.514170e-01 -6.266110e-01 -3.051170e-01 2.998650e-01 0.000000e+00 0.000000e+00 -0.000000e+00 |
| 45 |
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1 pvqj 3.837346 -0.024173 -0.011944 0.000000e+00 -0.000000e+00 0.000000e+00 -6.613910e-01 2.582810e-01 -6.644630e-01 2.331120e-01 0.000000e+00 0.000000e+00 0.000000e+00 |
| 46 |
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</StuntDoubles> |
| 47 |
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</Snapshot> |
| 48 |
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</OOPSE> |
