| Revision: | 1402 |
| Committed: | Fri Jul 23 19:58:37 2004 UTC (21 years, 1 month ago) by gezelter |
| File size: | 559 byte(s) |
| Log Message: | changed minimizer keywords |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1399 | #include "water.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "TIP4P"; | ||
| 6 | nMol = 2; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./tip4p_two.in"; | ||
| 10 | |||
| 11 | minimizer = CG; | ||
| 12 | gezelter | 1402 | minimizerMaxIter = 5000; |
| 13 | minimizerWriteFrq = 1; | ||
| 14 | minimizerStepSize = 0.0001; | ||
| 15 | gezelter | 1399 | |
| 16 | forceField = "WATER"; | ||
| 17 | useReactionField = "false"; | ||
| 18 | dielectric = 80.0; | ||
| 19 | density = 0.0334; | ||
| 20 | cutoffRadius = 12.0; | ||
| 21 | switchingRadius = 9.0; | ||
| 22 | targetTemp = 10.0; | ||
| 23 | targetPressure = 1.0; | ||
| 24 | |||
| 25 | tauThermostat = 5e2; | ||
| 26 | tauBarostat = 5e2; | ||
| 27 | |||
| 28 | dt = 1.0e-1; | ||
| 29 | runTime = 1e4; | ||
| 30 | |||
| 31 | sampleTime = 10; | ||
| 32 | statusTime = 1.0e-1; | ||
| 33 | useInitialTime = "false"; | ||
| 34 | useInitialExtendedSystemState = "false"; |