| Revision: | 2258 |
| Committed: | Mon Jun 20 16:03:30 2005 UTC (19 years, 1 month ago) by gezelter |
| File size: | 444 byte(s) |
| Log Message: | fixed a bug and ran a simulation |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | chrisfen | 2154 | nComponents = 1; |
| 4 | gezelter | 1490 | 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 | gezelter | 2258 | runTime = 1e5; |
| 28 | gezelter | 1490 | |
| 29 | chrisfen | 2152 | //tempSet = "true"; |
| 30 | //thermalTime = 200; | ||
| 31 | gezelter | 2258 | sampleTime = 1000; |
| 32 | statusTime = 10; |