| Revision: | 2326 |
| Committed: | Mon Sep 26 14:27:53 2005 UTC (18 years, 9 months ago) by chrisfen |
| File size: | 333 byte(s) |
| Log Message: | fixing up some samples |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "TIP4P"; | ||
| 6 | nMol = 2; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./tip4p_two.in"; | ||
| 10 | |||
| 11 | minimizer = CG; | ||
| 12 | minimizerMaxIter = 5000; | ||
| 13 | minimizerWriteFrq = 1; | ||
| 14 | minimizerStepSize = 0.0001; | ||
| 15 | |||
| 16 | chrisfen | 2326 | forceField = "DUFF"; |
| 17 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
| 18 | gezelter | 1490 | dielectric = 80.0; |
| 19 | cutoffRadius = 12.0; | ||
| 20 | switchingRadius = 9.0; |