| Revision: | 1649 |
| Committed: | Tue Oct 26 22:24:30 2004 UTC (19 years, 8 months ago) by gezelter |
| File size: | 327 byte(s) |
| Log Message: | adding sample shape directory |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1649 | molecule{ |
| 2 | name = "linear"; | ||
| 3 | nAtoms = 1; | ||
| 4 | atom[0]{ | ||
| 5 | type="linear"; | ||
| 6 | position( 0.0, 0.0, 0.0 ); | ||
| 7 | } | ||
| 8 | } | ||
| 9 | |||
| 10 | nComponents = 1; | ||
| 11 | component{ | ||
| 12 | type = "linear"; | ||
| 13 | nMol = 2; | ||
| 14 | } | ||
| 15 | |||
| 16 | initialConfig = "./linear.in"; | ||
| 17 | |||
| 18 | forceField = "SHAPES"; | ||
| 19 | targetTemp = 119.8; | ||
| 20 | |||
| 21 | ensemble = "NVE"; | ||
| 22 | dt = 1.0; | ||
| 23 | runTime = 1e2; | ||
| 24 | |||
| 25 | sampleTime = 1; | ||
| 26 | statusTime = 1; |