| Revision: | 2802 |
| Committed: | Tue Jun 6 17:43:28 2006 UTC (18 years, 3 months ago) by gezelter |
| File size: | 433 byte(s) |
| Log Message: | testing GB, removing CM drift in Langevin Dynamics, fixing a memory leak, adding a visitor |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 2369 | #include "gb.md" |
| 2 | #include "lj.md" | ||
| 3 | |||
| 4 | tim | 2489 | |
| 5 | gezelter | 2369 | component{ |
| 6 | type = "C"; | ||
| 7 | nMol =1; | ||
| 8 | } | ||
| 9 | component{ | ||
| 10 | gezelter | 2802 | type = "GBlinear"; |
| 11 | gezelter | 2369 | nMol = 1; |
| 12 | } | ||
| 13 | |||
| 14 | |||
| 15 | initialConfig = "./gbRotRoundZ.in"; | ||
| 16 | |||
| 17 | gezelter | 2384 | ensemble = NVT; |
| 18 | targetTemp = 0.001; | ||
| 19 | tauThermostat = 1000; | ||
| 20 | gezelter | 2369 | forceField = "DUFF"; |
| 21 | |||
| 22 | cutoffRadius = 20.0; | ||
| 23 | switchingRadius = 18.0; | ||
| 24 | dt = 1.0; | ||
| 25 | runTime = 1e5; | ||
| 26 | useInitialTime = "false"; | ||
| 27 | useInitialExtendedSystemState = "false"; | ||
| 28 | |||
| 29 | gezelter | 2384 | //thermalTime = 10; |
| 30 | gezelter | 2369 | sampleTime = 100; |
| 31 | statusTime = 100; |