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<OpenMD version=1> |
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<MetaData> |
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#include "splitDipole.md" |
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|
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|
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component{ |
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type = "HEAD"; |
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nMol = 2; |
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} |
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|
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|
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|
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ensemble = NVT; |
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forceField = "DUFF"; |
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forceFieldFileName = "Lipid.frc"; |
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electrostaticSummationMethod = "none"; |
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dielectric = 80.0; |
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cutoffRadius = 9.0; |
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switchingRadius = 7.8; |
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|
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|
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|
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targetTemp = 10.0; |
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targetPressure = 1.0; |
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|
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tauThermostat = 1e4; |
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tauBarostat = 1e4; |
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|
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dt = 1.0; |
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runTime = 1e5; |
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|
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sampleTime = 1e2; |
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statusTime = 10; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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</MetaData> |
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<Snapshot> |
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<FrameData> |
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Time: 100000 |
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Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }} |
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Thermostat: 0.180892 , 17199.4 |
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Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }} |
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</FrameData> |
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<StuntDoubles> |
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0 pvqj -0.899838 0.02164 0.474136 0.000000e+00 0.000000e+00 1.000000e-06 1.437000e-02 -2.267950e-01 -7.380000e-04 9.738360e-01 -2.600000e-05 1.004000e-03 -0.000000e+00 |
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1 pvqj 7.899838 -0.02164 -0.474136 -0.000000e+00 -0.000000e+00 -1.000000e-06 2.057000e-03 5.045000e-02 1.571000e-03 -9.987230e-01 -0.000000e+00 -5.000000e-06 0.000000e+00 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
