Revision: | 438 |
Committed: | Mon Mar 31 21:50:59 2003 UTC (21 years, 5 months ago) by chuckv |
File size: | 293 byte(s) |
Log Message: | Fixes in MPI force calc and in Trappe_Ex parsing. |
# | Content |
---|---|
1 | #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 | dt = 1.0; |
17 | runTime = 1000.0; |
18 | //tempSet = "true"; |
19 | //thermalTime = 1000.0; |
20 | sampleTime = 10.0; |
21 | box = 20.0; |
22 |