| Revision: | 438 |
| Committed: | Mon Mar 31 21:50:59 2003 UTC (21 years, 3 months ago) by chuckv |
| File size: | 293 byte(s) |
| Log Message: | Fixes in MPI force calc and in Trappe_Ex parsing. |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 397 | #include "alkanes.mdl" |
| 2 | |||
| 3 | |||
| 4 | nComponents = 1; | ||
| 5 | component{ | ||
| 6 | type = "butane"; | ||
| 7 | nMol = 32; | ||
| 8 | } | ||
| 9 | |||
| 10 | |||
| 11 | initialConfig = "./init_butane.eor"; | ||
| 12 | forceField = "TraPPE_Ex"; | ||
| 13 | targetTemp = 300.0; | ||
| 14 | ensemble = NVE; | ||
| 15 | |||
| 16 | chuckv | 438 | dt = 1.0; |
| 17 | runTime = 1000.0; | ||
| 18 | gezelter | 397 | //tempSet = "true"; |
| 19 | //thermalTime = 1000.0; | ||
| 20 | chuckv | 438 | sampleTime = 10.0; |
| 21 | gezelter | 397 | box = 20.0; |
| 22 |