| Revision: | 2423 |
| Committed: | Fri Nov 11 15:21:25 2005 UTC (18 years, 8 months ago) by chrisfen |
| File size: | 504 byte(s) |
| Log Message: | playing with switching functions again |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | chrisfen | 2154 | nComponents = 1; |
| 4 | gezelter | 1490 | component{ |
| 5 | type = "SSD"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./ssd.in"; | ||
| 10 | |||
| 11 | gezelter | 1705 | ensemble = NVE; |
| 12 | chrisfen | 2326 | forceField = "DUFF"; |
| 13 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
| 14 | gezelter | 1490 | dielectric = 80.0; |
| 15 | cutoffRadius = 9.0; | ||
| 16 | switchingRadius = 7.8; | ||
| 17 | chrisfen | 2423 | switchingFunctionType = "fifth_order_polynomial"; |
| 18 | gezelter | 1490 | |
| 19 | density = 0.0334; | ||
| 20 | |||
| 21 | targetTemp = 300; | ||
| 22 | targetPressure = 1.0; | ||
| 23 | |||
| 24 | tauThermostat = 1e3; | ||
| 25 | tauBarostat = 1e4; | ||
| 26 | |||
| 27 | dt = 2.0; | ||
| 28 | gezelter | 2258 | runTime = 1e5; |
| 29 | gezelter | 1490 | |
| 30 | chrisfen | 2152 | //tempSet = "true"; |
| 31 | //thermalTime = 200; | ||
| 32 | gezelter | 2258 | sampleTime = 1000; |
| 33 | statusTime = 10; |