| Revision: | 1705 |
| Committed: | Thu Nov 4 16:20:02 2004 UTC (19 years, 8 months ago) by gezelter |
| File size: | 401 byte(s) |
| Log Message: | testing force fields |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "SSD"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./ssd.in"; | ||
| 10 | |||
| 11 | gezelter | 1705 | ensemble = NVE; |
| 12 | forceField = "WATER"; | ||
| 13 | gezelter | 1490 | useReactionField = "false"; |
| 14 | dielectric = 80.0; | ||
| 15 | cutoffRadius = 9.0; | ||
| 16 | switchingRadius = 7.8; | ||
| 17 | |||
| 18 | density = 0.0334; | ||
| 19 | |||
| 20 | targetTemp = 300; | ||
| 21 | targetPressure = 1.0; | ||
| 22 | |||
| 23 | tauThermostat = 1e3; | ||
| 24 | tauBarostat = 1e4; | ||
| 25 | |||
| 26 | dt = 2.0; | ||
| 27 | runTime = 1e3; | ||
| 28 | |||
| 29 | gezelter | 1705 | sampleTime = 100; |
| 30 | gezelter | 1490 | statusTime = 2; |