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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 = "SPCE"; |
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nMol = 256; |
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initialConfig = "./spce.in"; |
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ensemble = NVE; |
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< |
forceField = "WATER"; |
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< |
useReactionField = "false"; |
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> |
forceField = "DUFF"; |
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> |
electrostaticSummationMethod = "none"; |
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> |
//electrostaticScreeningMethod = "damped"; |
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dielectric = 80.0; |
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dampingAlpha = 0.15; |
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cutoffRadius = 9.0; |
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< |
switchingRadius = 7.7; |
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> |
switchingFunctionType = "fifth_order_polynomial"; |
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targetTemp = 300; |
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targetPressure = 1.0; |
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tauBarostat = 1e4; |
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dt = 2.0; |
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< |
runTime = 1e4; |
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> |
runTime = 1e3; |
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useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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//tempSet = "true"; |
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//thermalTime = 10; |
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< |
sampleTime = 1000; |
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< |
statusTime = 100; |
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> |
sampleTime = 100; |
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> |
statusTime = 2; |
