| Revision: | 983 |
| Committed: | Tue Jun 6 17:43:28 2006 UTC (19 years, 1 month ago) by gezelter |
| Original Path: | trunk/samples/gbljtest/gb2lj1.md |
| File size: | 404 byte(s) |
| Log Message: | testing GB, removing CM drift in Langevin Dynamics, fixing a memory leak, adding a visitor |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 685 | #include "gb.md" |
| 2 | #include "lj.md" | ||
| 3 | |||
| 4 | tim | 790 | |
| 5 | gezelter | 685 | component{ |
| 6 | gezelter | 983 | type = "GBlinear"; |
| 7 | gezelter | 685 | nMol = 2; |
| 8 | } | ||
| 9 | component{ | ||
| 10 | type = "C"; | ||
| 11 | nMol =1; | ||
| 12 | } | ||
| 13 | |||
| 14 | |||
| 15 | initialConfig = "./gb2lj1.in"; | ||
| 16 | |||
| 17 | ensemble = NVT; | ||
| 18 | targetTemp = 1; | ||
| 19 | tauThermostat = 1000; | ||
| 20 | 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 | sampleTime = 100; | ||
| 30 | statusTime = 100; |