Revision: | 397 |
Committed: | Tue Mar 25 01:06:10 2003 UTC (21 years, 5 months ago) by gezelter |
File size: | 295 byte(s) |
Log Message: | moved tests to samples |
# | 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 | dt = 2.0; | ||
17 | runTime = 10000.0; | ||
18 | //tempSet = "true"; | ||
19 | //thermalTime = 1000.0; | ||
20 | sampleTime = 100.0; | ||
21 | box = 20.0; | ||
22 |