| Revision: | 178 |
| Committed: | Thu Oct 28 17:20:10 2004 UTC (20 years, 6 months ago) by gezelter |
| File size: | 361 byte(s) |
| Log Message: | forgot the orientation line |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 156 | molecule{ |
| 2 | name = "linear"; | ||
| 3 | nAtoms = 1; | ||
| 4 | atom[0]{ | ||
| 5 | type="linear"; | ||
| 6 | position( 0.0, 0.0, 0.0 ); | ||
| 7 | gezelter | 178 | orientation( 0.0, 0.0, 1.0); |
| 8 | gezelter | 156 | } |
| 9 | } | ||
| 10 | |||
| 11 | nComponents = 1; | ||
| 12 | component{ | ||
| 13 | type = "linear"; | ||
| 14 | nMol = 2; | ||
| 15 | } | ||
| 16 | |||
| 17 | initialConfig = "./linear.in"; | ||
| 18 | |||
| 19 | forceField = "SHAPES"; | ||
| 20 | targetTemp = 119.8; | ||
| 21 | |||
| 22 | ensemble = "NVE"; | ||
| 23 | dt = 1.0; | ||
| 24 | runTime = 1e2; | ||
| 25 | |||
| 26 | sampleTime = 1; | ||
| 27 | statusTime = 1; |