| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
408 |
#include "water.md" |
| 4 |
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| 5 |
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component{ |
| 6 |
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type = "SSD_E"; |
| 7 |
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nMol = 2; |
| 8 |
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} |
| 9 |
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|
| 10 |
chrisfen |
527 |
ensemble = NVT; |
| 11 |
chrisfen |
627 |
forceField = "DUFF"; |
| 12 |
gezelter |
1812 |
cutoffMethod = "switched"; |
| 13 |
gezelter |
408 |
cutoffRadius = 9.0; |
| 14 |
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switchingRadius = 7.8; |
| 15 |
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| 16 |
chrisfen |
532 |
targetTemp = 0.1; |
| 17 |
gezelter |
408 |
targetPressure = 1.0; |
| 18 |
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| 19 |
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tauThermostat = 1e4; |
| 20 |
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tauBarostat = 1e4; |
| 21 |
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| 22 |
|
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dt = 1.0; |
| 23 |
chrisfen |
532 |
runTime = 1e4; |
| 24 |
gezelter |
408 |
|
| 25 |
|
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sampleTime = 1e2; |
| 26 |
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statusTime = 10; |
| 27 |
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useInitialTime = "false"; |
| 28 |
|
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useInitialExtendedSystemState = "false"; |
| 29 |
chrisfen |
1028 |
</MetaData> |
| 30 |
|
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<Snapshot> |
| 31 |
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<FrameData> |
| 32 |
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Time: 100000 |
| 33 |
|
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 34 |
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Thermostat: 0.0413948 , 4187.83 |
| 35 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
| 36 |
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</FrameData> |
| 37 |
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<StuntDoubles> |
| 38 |
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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 |
| 39 |
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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 |
| 40 |
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</StuntDoubles> |
| 41 |
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</Snapshot> |
| 42 |
gezelter |
1390 |
</OpenMD> |
