| Revision: | 661 |
| Committed: | Wed Oct 12 21:00:26 2005 UTC (19 years, 6 months ago) by gezelter |
| Original Path: | trunk/samples/cutoff/cutoff_test.md |
| File size: | 418 byte(s) |
| Log Message: | Testing new cutoff methods |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 661 | #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"; |