| Revision: | 2311 |
| Committed: | Tue Sep 20 15:34:15 2005 UTC (18 years, 9 months ago) by chrisfen |
| File size: | 334 byte(s) |
| Log Message: | fixed up some sample md files |
| # | Content |
|---|---|
| 1 | #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 | forceField = "WATER"; |
| 17 | electrostaticSummationMethod = "none"; |
| 18 | dielectric = 80.0; |
| 19 | cutoffRadius = 12.0; |
| 20 | switchingRadius = 9.0; |