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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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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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|
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– |
density = 0.0334; |
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< |
targetTemp = 0.001; |
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> |
|
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> |
targetTemp = 100.0; |
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targetPressure = 1.0; |
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< |
tauThermostat = 1e4; |
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> |
tauThermostat = 1e3; |
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tauBarostat = 1e4; |
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dt = 1.0; |
