| Revision: | 1649 |
| Committed: | Tue Oct 26 22:24:30 2004 UTC (20 years, 6 months ago) by gezelter |
| File size: | 327 byte(s) |
| Log Message: | adding sample shape directory |
| # | Content |
|---|---|
| 1 | 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; |