| Revision: | 1334 |
| Committed: | Fri Jul 16 18:58:03 2004 UTC (20 years, 2 months ago) by gezelter |
| File size: | 499 byte(s) |
| Log Message: | Initial import of OOPSE-1.0 source tree |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1334 | #include "water.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "TIP4P"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./TP4init.in"; | ||
| 10 | |||
| 11 | ensemble = NVE; | ||
| 12 | forceField = "WATER"; | ||
| 13 | useReactionField = "false"; | ||
| 14 | dielectric = 80.0; | ||
| 15 | cutoffRadius = 9.0; | ||
| 16 | switchingRadius = 7.7; | ||
| 17 | |||
| 18 | targetTemp = 300; | ||
| 19 | targetPressure = 1.0; | ||
| 20 | |||
| 21 | tauThermostat = 1e3; | ||
| 22 | tauBarostat = 1e4; | ||
| 23 | |||
| 24 | dt = 2.0; | ||
| 25 | runTime = 1e4; | ||
| 26 | useInitialTime = "false"; | ||
| 27 | useInitialExtendedSystemState = "false"; | ||
| 28 | |||
| 29 | //tempSet = "true"; | ||
| 30 | //thermalTime = 10; | ||
| 31 | sampleTime = 1000; | ||
| 32 | statusTime = 100; |