| Revision: | 2820 |
| Committed: | Wed Jun 7 22:49:26 2006 UTC (18 years, 1 month ago) by chrisfen |
| File size: | 463 byte(s) |
| Log Message: | damping now works for charge-quadrupole and dipole-dipole |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | tim | 2489 | |
| 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 | chrisfen | 2820 | electrostaticScreeningMethod = "undamped"; |
| 15 | dampingAlpha = 0.2; | ||
| 16 | gezelter | 1490 | cutoffRadius = 9.0; |
| 17 | chrisfen | 2727 | switchingRadius = 7.65; |
| 18 | gezelter | 1490 | |
| 19 | targetTemp = 300; | ||
| 20 | targetPressure = 1.0; | ||
| 21 | |||
| 22 | tauThermostat = 1e3; | ||
| 23 | tauBarostat = 1e4; | ||
| 24 | |||
| 25 | dt = 2.0; | ||
| 26 | chrisfen | 2820 | runTime = 1e3; |
| 27 | gezelter | 1490 | |
| 28 | chrisfen | 2152 | //tempSet = "true"; |
| 29 | //thermalTime = 200; | ||
| 30 | chrisfen | 2727 | sampleTime = 100; |
| 31 | gezelter | 2258 | statusTime = 10; |