| Revision: | 2311 |
| Committed: | Tue Sep 20 15:34:15 2005 UTC (18 years, 9 months ago) by chrisfen |
| File size: | 324 byte(s) |
| Log Message: | fixed up some sample md files |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "SSD"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./ssdEM.in"; | ||
| 10 | |||
| 11 | minimizer = CG; | ||
| 12 | minimizerMaxIter = 500; | ||
| 13 | minimizerWriteFrq = 1; | ||
| 14 | minimizerStepSize = 0.01; | ||
| 15 | forceField = "DUFF"; | ||
| 16 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
| 17 | gezelter | 1490 | dielectric = 80.0; |
| 18 | cutoffRadius = 9.0; | ||
| 19 | switchingRadius = 7.0; |