| Revision: | 773 |
| Committed: | Fri Sep 19 16:01:20 2003 UTC (20 years, 9 months ago) by gezelter |
| File size: | 442 byte(s) |
| Log Message: | goofing off to test NPTf and NPTi |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 397 | #include "water.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "SSD_water"; | ||
| 6 | nMol = 256; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./init_ssd.eor"; | ||
| 10 | |||
| 11 | gezelter | 773 | ensemble = NPTf; |
| 12 | gezelter | 612 | forceField = "DUFF"; |
| 13 | chuckv | 482 | useReactionField = "false"; |
| 14 | gezelter | 397 | dielectric = 80.0; |
| 15 | gezelter | 773 | electrostaticCutoffRadius = 9.0; |
| 16 | electrostaticSkinThickness = 1.2; | ||
| 17 | gezelter | 397 | |
| 18 | density = 0.0334; | ||
| 19 | |||
| 20 | targetTemp = 300; | ||
| 21 | gezelter | 770 | targetPressure = 1.0; |
| 22 | gezelter | 397 | |
| 23 | gezelter | 770 | tauThermostat = 1e3; |
| 24 | tauBarostat = 1e3; | ||
| 25 | |||
| 26 | gezelter | 397 | dt = 2.0; |
| 27 | runTime = 250000; | ||
| 28 | |||
| 29 | sampleTime = 1000; | ||
| 30 | gezelter | 770 | statusTime = 2; |