| Revision: | 2970 |
| Committed: | Wed Aug 2 19:40:39 2006 UTC (18 years, 1 month ago) by gezelter |
| File size: | 468 byte(s) |
| Log Message: | starting change of file formats |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | tim | 2489 | |
| 4 | gezelter | 1490 | component{ |
| 5 | type = "SSD_E"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./ssde.in"; | ||
| 10 | |||
| 11 | gezelter | 2970 | ensemble = NVT; |
| 12 | chrisfen | 2326 | forceField = "DUFF"; |
| 13 | chrisfen | 2727 | electrostaticSummationMethod = "none"; |
| 14 | gezelter | 1490 | cutoffRadius = 9.0; |
| 15 | switchingRadius = 7.7; | ||
| 16 | |||
| 17 | gezelter | 2970 | targetTemp =2.0; |
| 18 | gezelter | 1490 | targetPressure = 1.0; |
| 19 | |||
| 20 | tauThermostat = 1e3; | ||
| 21 | tauBarostat = 1e4; | ||
| 22 | |||
| 23 | dt = 2.0; | ||
| 24 | gezelter | 2970 | runTime = 5e4; |
| 25 | gezelter | 1490 | useInitialTime = "false"; |
| 26 | useInitialExtendedSystemState = "false"; | ||
| 27 | |||
| 28 | //tempSet = "true"; | ||
| 29 | //thermalTime = 10; | ||
| 30 | gezelter | 2970 | sampleTime = 1000; |
| 31 | statusTime = 10; |