| Revision: | 2342 |
| Committed: | Tue Oct 4 19:32:58 2005 UTC (18 years, 8 months ago) by chrisfen |
| File size: | 481 byte(s) |
| Log Message: | just some random changes when testing |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "TIP4P"; | ||
| 6 | nMol = 2; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./two.in"; | ||
| 10 | |||
| 11 | |||
| 12 | ensemble = NVT; | ||
| 13 | chrisfen | 2326 | forceField = "DUFF"; |
| 14 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
| 15 | gezelter | 1490 | dielectric = 80.0; |
| 16 | cutoffRadius = 9.0; | ||
| 17 | chrisfen | 2342 | switchingRadius = 7.7; |
| 18 | gezelter | 1490 | |
| 19 | density = 0.0334; | ||
| 20 | |||
| 21 | targetTemp = 0.001; | ||
| 22 | targetPressure = 1.0; | ||
| 23 | |||
| 24 | tauThermostat = 1e4; | ||
| 25 | tauBarostat = 1e4; | ||
| 26 | |||
| 27 | dt = 1.0; | ||
| 28 | chrisfen | 2342 | runTime = 1e4; |
| 29 | gezelter | 1490 | |
| 30 | gezelter | 2084 | sampleTime = 1e2; |
| 31 | chrisfen | 2342 | statusTime = 1; |
| 32 | gezelter | 1490 | useInitialTime = "false"; |
| 33 | useInitialExtendedSystemState = "false"; |