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gezelter |
1390 |
<OpenMD version=1> |
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chrisfen |
1028 |
<MetaData> |
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tim |
422 |
#include "splitDipole.md" |
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#include "water.md" |
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tim |
790 |
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tim |
422 |
component{ |
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type = "HEAD"; |
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nMol = 1; |
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} |
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component{ |
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type = "SSD"; |
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nMol = 1; |
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} |
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ensemble = NVT; |
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forceField = "DUFF"; |
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forceFieldFileName = "Lipid.frc"; |
| 22 |
chrisfen |
612 |
electrostaticSummationMethod = "none"; |
| 23 |
tim |
422 |
dielectric = 80.0; |
| 24 |
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cutoffRadius = 9.0; |
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switchingRadius = 7.8; |
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tim |
790 |
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gezelter |
428 |
targetTemp = 100.0; |
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tim |
422 |
targetPressure = 1.0; |
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gezelter |
428 |
tauThermostat = 1e3; |
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tim |
422 |
tauBarostat = 1e4; |
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| 35 |
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dt = 1.0; |
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runTime = 1e5; |
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sampleTime = 1e2; |
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statusTime = 10; |
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useInitialTime = "false"; |
| 41 |
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useInitialExtendedSystemState = "false"; |
| 42 |
chrisfen |
1028 |
</MetaData> |
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<Snapshot> |
| 44 |
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<FrameData> |
| 45 |
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Time: 100000 |
| 46 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
| 47 |
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Thermostat: 0.143595 , 14398.3 |
| 48 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
| 51 |
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0 pvqj 1.190942 0.027501 -0.023832 -0.000000e+00 0.000000e+00 -0.000000e+00 7.267000e-03 1.466900e-02 -1.820000e-04 9.998660e-01 -0.000000e+00 0.000000e+00 0.000000e+00 |
| 52 |
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1 pvqj 4.295467 -0.008031 0.435229 0.000000e+00 -0.000000e+00 0.000000e+00 3.628000e-03 9.898270e-01 1.401060e-01 2.447900e-02 -0.000000e+00 0.000000e+00 -0.000000e+00 |
| 53 |
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</StuntDoubles> |
| 54 |
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</Snapshot> |
| 55 |
gezelter |
1390 |
</OpenMD> |
