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#include "water.md" |
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|
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nComponents = 1; |
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component{ |
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type = "TIP3P"; |
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nMol = 1000; |
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} |
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|
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initialConfig = "./tp3.in"; |
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|
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ensemble = NVT; |
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forceField = "WATER"; |
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useReactionField = "false"; |
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dielectric = 80.0; |
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cutoffRadius = 9.0; |
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switchingRadius = 7.7; |
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|
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density = 0.0334; |
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|
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targetTemp = 200; |
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targetPressure = 1.0; |
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|
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tauThermostat = 1e3; |
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tauBarostat = 5e3; |
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|
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dt = 2.0; |
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runTime = 1e3; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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//useSolidThermInt = "true"; |
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//thermodynamicIntegrationLambda = 0.85; |
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//thermodynamicIntegrationK = 1.0; |
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|
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//tempSet = "true"; |
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//thermalTime = 10; |
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sampleTime = 100; |
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statusTime = 10; |