| Revision: | 1705 |
| Committed: | Thu Nov 4 16:20:02 2004 UTC (19 years, 7 months ago) by gezelter |
| File size: | 401 byte(s) |
| Log Message: | testing force fields |
| # | Content |
|---|---|
| 1 | #include "water.md" |
| 2 | |
| 3 | nComponents = 1; |
| 4 | component{ |
| 5 | type = "SSD"; |
| 6 | nMol = 256; |
| 7 | } |
| 8 | |
| 9 | initialConfig = "./ssd.in"; |
| 10 | |
| 11 | ensemble = NVE; |
| 12 | forceField = "WATER"; |
| 13 | useReactionField = "false"; |
| 14 | dielectric = 80.0; |
| 15 | cutoffRadius = 9.0; |
| 16 | switchingRadius = 7.8; |
| 17 | |
| 18 | density = 0.0334; |
| 19 | |
| 20 | targetTemp = 300; |
| 21 | targetPressure = 1.0; |
| 22 | |
| 23 | tauThermostat = 1e3; |
| 24 | tauBarostat = 1e4; |
| 25 | |
| 26 | dt = 2.0; |
| 27 | runTime = 1e3; |
| 28 | |
| 29 | sampleTime = 100; |
| 30 | statusTime = 2; |