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gezelter |
1490 |
#include "water.md" |
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nComponents = 1; |
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component{ |
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type = "SPCE"; |
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nMol = 256; |
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} |
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initialConfig = "./spce.in"; |
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ensemble = NVE; |
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chrisfen |
2326 |
forceField = "DUFF"; |
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chrisfen |
2437 |
electrostaticSummationMethod = "shifted_force"; |
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chrisfen |
2435 |
//electrostaticScreeningMethod = "damped"; |
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chrisfen |
2414 |
dielectric = 80.0; |
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chrisfen |
2435 |
dampingAlpha = 0.25; |
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gezelter |
1490 |
cutoffRadius = 9.0; |
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chrisfen |
2437 |
//switchingRadius = 9.0; |
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chrisfen |
2435 |
//switchingFunctionType = "fifth_order_polynomial"; |
20 |
gezelter |
1490 |
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targetTemp = 300; |
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targetPressure = 1.0; |
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tauThermostat = 1e3; |
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tauBarostat = 1e4; |
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dt = 2.0; |
28 |
chrisfen |
2437 |
runTime = 1e3; |
29 |
gezelter |
1490 |
useInitialTime = "false"; |
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useInitialExtendedSystemState = "false"; |
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//tempSet = "true"; |
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//thermalTime = 10; |
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chrisfen |
2392 |
sampleTime = 100; |
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statusTime = 2; |