Revision: | 438 |
Committed: | Mon Mar 31 21:50:59 2003 UTC (21 years, 4 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 |