| Revision: | 2360 |
| Committed: | Wed Oct 12 21:00:26 2005 UTC (18 years, 10 months ago) by gezelter |
| File size: | 418 byte(s) |
| Log Message: | Testing new cutoff methods |
| # | Content |
|---|---|
| 1 | #include "lj.md" |
| 2 | |
| 3 | nComponents = 2; |
| 4 | component{ |
| 5 | type = "Kr"; |
| 6 | nMol = 9; |
| 7 | } |
| 8 | component{ |
| 9 | type = "He"; |
| 10 | nMol = 855; |
| 11 | } |
| 12 | |
| 13 | initialConfig = "./cutoff_test.in"; |
| 14 | |
| 15 | forceField = "LJ"; |
| 16 | targetTemp = 50; |
| 17 | targetPressure = 1; |
| 18 | tauThermostat = 1e3; |
| 19 | tauBarostat = 1e3; |
| 20 | cutoffRadius = 10.0; |
| 21 | switchingRadius = 10.0; |
| 22 | |
| 23 | ensemble = "NPTi"; |
| 24 | dt = 1; |
| 25 | runTime = 1e5; |
| 26 | |
| 27 | sampleTime = 1000; |
| 28 | statusTime = 10; |
| 29 | |
| 30 | thermalTime = 1000.0; |
| 31 | tempSet = "false"; |