| Revision: | 1176 |
| Committed: | Wed May 12 22:01:04 2004 UTC (20 years, 2 months ago) by tim |
| File size: | 462 byte(s) |
| Log Message: | add minimizer sample |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | tim | 1176 | #include "water.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "SSD"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./init_ssd.eor"; | ||
| 10 | |||
| 11 | minimizer = CG; | ||
| 12 | minMaxIter = 500; | ||
| 13 | minWriteFrq = 1; | ||
| 14 | minStepSize = 0.01; | ||
| 15 | forceField = "DUFF"; | ||
| 16 | useReactionField = "false"; | ||
| 17 | dielectric = 80.0; | ||
| 18 | cutoffRadius = 9.0; | ||
| 19 | switchingRadius = 7.0; | ||
| 20 | |||
| 21 | density = 0.0334; | ||
| 22 | |||
| 23 | targetTemp = 300; | ||
| 24 | targetPressure = 1.0; | ||
| 25 | |||
| 26 | tauThermostat = 1e3; | ||
| 27 | tauBarostat = 1e4; | ||
| 28 | |||
| 29 | dt = 2.0; | ||
| 30 | runTime = 1e4; | ||
| 31 | |||
| 32 | sampleTime = 200; | ||
| 33 | statusTime = 2; |