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#include "water.md" |
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< |
nComponents = 1; |
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> |
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component{ |
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type = "SSD_E"; |
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nMol = 2; |
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initialConfig = "./ssd.in"; |
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< |
ensemble = NVE; |
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< |
forceField = "WATER"; |
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< |
useReactionField = "false"; |
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> |
ensemble = NVT; |
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> |
forceField = "DUFF"; |
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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 = 0.001; |
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> |
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> |
targetTemp = 0.1; |
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targetPressure = 1.0; |
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tauThermostat = 1e4; |
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tauBarostat = 1e4; |
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dt = 1.0; |
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< |
runTime = 1e5; |
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> |
runTime = 1e4; |
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sampleTime = 1e2; |
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statusTime = 10; |
