| Revision: | 2489 |
| Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 9 months ago) by tim |
| File size: | 488 byte(s) |
| Log Message: | remove deprecated keywords from samples |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | tim | 2489 | |
| 4 | gezelter | 1490 | component{ |
| 5 | type = "TIP3P"; | ||
| 6 | nMol = 1000; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./tp3.in"; | ||
| 10 | |||
| 11 | ensemble = NVT; | ||
| 12 | chrisfen | 2326 | forceField = "DUFF"; |
| 13 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
| 14 | gezelter | 1490 | dielectric = 80.0; |
| 15 | cutoffRadius = 9.0; | ||
| 16 | switchingRadius = 7.7; | ||
| 17 | |||
| 18 | |||
| 19 | tim | 2489 | |
| 20 | gezelter | 1490 | targetTemp = 200; |
| 21 | targetPressure = 1.0; | ||
| 22 | |||
| 23 | tauThermostat = 1e3; | ||
| 24 | tauBarostat = 5e3; | ||
| 25 | |||
| 26 | dt = 2.0; | ||
| 27 | chrisfen | 2342 | runTime = 1e4; |
| 28 | gezelter | 1490 | useInitialTime = "false"; |
| 29 | useInitialExtendedSystemState = "false"; | ||
| 30 | |||
| 31 | //tempSet = "true"; | ||
| 32 | //thermalTime = 10; | ||
| 33 | sampleTime = 100; | ||
| 34 | chrisfen | 2342 | statusTime = 2; |