| Revision: | 2489 |
| Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 7 months ago) by tim |
| File size: | 529 byte(s) |
| Log Message: | remove deprecated keywords from samples |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 2092 | #include "water.md" |
| 2 | |||
| 3 | tim | 2489 | |
| 4 | gezelter | 2092 | component{ |
| 5 | chrisfen | 2294 | type = "Cl-"; |
| 6 | gezelter | 2092 | nMol = 1; |
| 7 | } | ||
| 8 | component{ | ||
| 9 | chrisfen | 2294 | type = "SSD_E"; |
| 10 | gezelter | 2092 | nMol = 1; |
| 11 | } | ||
| 12 | |||
| 13 | initialConfig = "./cl.in"; | ||
| 14 | |||
| 15 | |||
| 16 | ensemble = NVT; | ||
| 17 | chrisfen | 2326 | forceField = "DUFF"; |
| 18 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
| 19 | gezelter | 2092 | dielectric = 80.0; |
| 20 | cutoffRadius = 9.0; | ||
| 21 | switchingRadius = 7.8; | ||
| 22 | |||
| 23 | |||
| 24 | tim | 2489 | |
| 25 | gezelter | 2092 | targetTemp = 0.001; |
| 26 | targetPressure = 1.0; | ||
| 27 | |||
| 28 | tauThermostat = 1e4; | ||
| 29 | tauBarostat = 1e4; | ||
| 30 | |||
| 31 | dt = 1.0; | ||
| 32 | chrisfen | 2155 | runTime = 1e3; |
| 33 | gezelter | 2092 | |
| 34 | chrisfen | 2155 | sampleTime = 10; |
| 35 | statusTime = 1; | ||
| 36 | gezelter | 2092 | useInitialTime = "false"; |
| 37 | useInitialExtendedSystemState = "false"; | ||
| 38 | chrisfen | 2155 | |
| 39 | //tempSet = "true"; | ||
| 40 | //thermalTime = 100; |