| 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 |
| # | Content |
|---|---|
| 1 | #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 | ensemble = NPTf; |
| 12 | forceField = "DUFF"; |
| 13 | useReactionField = "false"; |
| 14 | dielectric = 80.0; |
| 15 | electrostaticCutoffRadius = 9.0; |
| 16 | electrostaticSkinThickness = 1.2; |
| 17 | |
| 18 | density = 0.0334; |
| 19 | |
| 20 | targetTemp = 300; |
| 21 | targetPressure = 1.0; |
| 22 | |
| 23 | tauThermostat = 1e3; |
| 24 | tauBarostat = 1e3; |
| 25 | |
| 26 | dt = 2.0; |
| 27 | runTime = 250000; |
| 28 | |
| 29 | sampleTime = 1000; |
| 30 | statusTime = 2; |