| Revision: | 1176 |
| Committed: | Wed May 12 22:01:04 2004 UTC (20 years, 2 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"; |