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tim |
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#include "water.mdl" |
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nComponents = 1; |
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component{ |
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type = "TIP4P"; |
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nMol = 2; |
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} |
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initialConfig = "./tip4p_two.init"; |
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minimizer = CG; |
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minMaxIter = 500000; |
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minWriteFrq = 1; |
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minStepSize = 0.0001; |
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forceField = "WATER"; |
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useReactionField = "false"; |
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dielectric = 80.0; |
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density = 0.0334; |
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cutoffRadius = 12.0; |
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switchingRadius = 9.0; |
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targetTemp = 10.0; |
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targetPressure = 1.0; |
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tauThermostat = 5e2; |
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tauBarostat = 5e2; |
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dt = 1.0e-1; |
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runTime = 1e4; |
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sampleTime = 10; |
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statusTime = 1.0e-1; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |