| 1 |
gezelter |
1390 |
<OpenMD version=1> |
| 2 |
chrisfen |
1028 |
<MetaData> |
| 3 |
gezelter |
2 |
#include "water.md" |
| 4 |
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| 5 |
tim |
790 |
|
| 6 |
gezelter |
2 |
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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|
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| 13 |
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ensemble = NVT; |
| 14 |
chrisfen |
627 |
forceField = "DUFF"; |
| 15 |
chrisfen |
639 |
electrostaticSummationMethod = "none"; |
| 16 |
gezelter |
2 |
dielectric = 80.0; |
| 17 |
|
|
cutoffRadius = 9.0; |
| 18 |
chrisfen |
643 |
switchingRadius = 7.7; |
| 19 |
gezelter |
2 |
|
| 20 |
|
|
|
| 21 |
tim |
790 |
|
| 22 |
gezelter |
2 |
targetTemp = 0.001; |
| 23 |
|
|
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 |
643 |
runTime = 1e4; |
| 30 |
gezelter |
2 |
|
| 31 |
gezelter |
400 |
sampleTime = 1e2; |
| 32 |
chrisfen |
643 |
statusTime = 1; |
| 33 |
gezelter |
2 |
useInitialTime = "false"; |
| 34 |
|
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useInitialExtendedSystemState = "false"; |
| 35 |
chrisfen |
1028 |
</MetaData> |
| 36 |
|
|
<Snapshot> |
| 37 |
|
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<FrameData> |
| 38 |
|
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Time: 99991 |
| 39 |
|
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 40 |
|
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Thermostat: -0.00400019 , 11.42 |
| 41 |
|
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</FrameData> |
| 42 |
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<StuntDoubles> |
| 43 |
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|
0 pvqj 1.139005 0.02947 0.017771 8.100000e-05 -2.510000e-04 2.200000e-05 6.728890e-01 -5.173170e-01 -5.134360e-01 1.264420e-01 1.472000e-03 3.632000e-03 -9.030000e-04 |
| 44 |
|
|
1 pvqj 3.860995 -0.02947 -0.017771 -8.100000e-05 2.510000e-04 -2.200000e-05 7.059430e-01 1.780690e-01 -5.268640e-01 4.385770e-01 -1.064400e-02 2.690000e-03 1.290000e-04 |
| 45 |
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</StuntDoubles> |
| 46 |
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</Snapshot> |
| 47 |
gezelter |
1390 |
</OpenMD> |
