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<OpenMD version=1> |
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<MetaData> |
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#include "splitDipole.md" |
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#include "water.md" |
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< |
nComponents = 2; |
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> |
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component{ |
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type = "HEAD"; |
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nMol = 1; |
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nMol = 1; |
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} |
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– |
initialConfig = "./split_SSD.in"; |
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ensemble = NVT; |
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forceField = "DUFF"; |
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forceFieldFileName = "Lipid.frc"; |
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< |
useReactionField = "false"; |
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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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– |
density = 0.0334; |
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targetTemp = 100.0; |
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targetPressure = 1.0; |
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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: 0.143595 , 14398.3 |
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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 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 |
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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 |
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</StuntDoubles> |
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</Snapshot> |
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</OpenMD> |
