Revision: | 1176 |
Committed: | Wed May 12 22:01:04 2004 UTC (20 years, 4 months ago) by tim |
File size: | 367 byte(s) |
Log Message: | add minimizer sample |
# | User | Rev | Content |
---|---|---|---|
1 | tim | 1176 | #include "lj.mdl" |
2 | |||
3 | nComponents = 1; | ||
4 | component{ | ||
5 | type = "Ar"; | ||
6 | nMol = 108; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./init_argon.eor"; | ||
10 | |||
11 | forceField = "LJ"; | ||
12 | targetTemp = 119.8; | ||
13 | density = 0.02143659; | ||
14 | |||
15 | minimizer = CG; | ||
16 | minMaxIter = 5000; | ||
17 | minWriteFrq = 1; | ||
18 | minStepSize = 0.1; | ||
19 | ensemble = "NVE"; | ||
20 | dt = 1.0; | ||
21 | runTime = 1e4; | ||
22 | |||
23 | sampleTime = 10; | ||
24 | statusTime = 1; | ||
25 | |||
26 | thermalTime = 100.0; | ||
27 | tempSet = "false"; |