| Revision: | 2311 |
| Committed: | Tue Sep 20 15:34:15 2005 UTC (18 years, 9 months ago) by chrisfen |
| File size: | 540 byte(s) |
| Log Message: | fixed up some sample md files |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 1490 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "SSD"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./zconsMoving.in"; | ||
| 10 | |||
| 11 | ensemble = NVE; | ||
| 12 | forceField = "DUFF"; | ||
| 13 | |||
| 14 | zconsTime = 1; | ||
| 15 | zconsTol = 0.01; | ||
| 16 | |||
| 17 | nZconstraints = 1; | ||
| 18 | zConstraint[0]{ | ||
| 19 | molIndex =0; | ||
| 20 | kRatio = 0.5; | ||
| 21 | zPos = 7.80; | ||
| 22 | } | ||
| 23 | |||
| 24 | |||
| 25 | cutoffRadius = 9.0; | ||
| 26 | switchingRadius = 7.8; | ||
| 27 | |||
| 28 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
| 29 | gezelter | 1490 | |
| 30 | dielectric = 80.0; | ||
| 31 | |||
| 32 | density = 0.0334; | ||
| 33 | |||
| 34 | targetTemp = 300; | ||
| 35 | targetPressure = 1.0; | ||
| 36 | |||
| 37 | dt = 1; | ||
| 38 | tauBarostat = 1E5; | ||
| 39 | tauThermostat = 1E3; | ||
| 40 | |||
| 41 | runTime = 1e4; | ||
| 42 | tempSet = false; | ||
| 43 | sampleTime = 100; |