| Revision: | 2326 |
| Committed: | Mon Sep 26 14:27:53 2005 UTC (18 years, 9 months ago) by chrisfen |
| File size: | 691 byte(s) |
| Log Message: | fixing up some samples |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chrisfen | 2174 | #include "water.md" |
| 2 | |||
| 3 | chrisfen | 2216 | molecule{ |
| 4 | name = "Cl-"; | ||
| 5 | nAtoms = 1; | ||
| 6 | atom[0]{ | ||
| 7 | type = "Cl-"; | ||
| 8 | position(0.0, 0.0, 0.0); | ||
| 9 | } | ||
| 10 | } | ||
| 11 | |||
| 12 | molecule{ | ||
| 13 | name = "Na+"; | ||
| 14 | nAtoms = 1; | ||
| 15 | atom[0]{ | ||
| 16 | type = "Na+"; | ||
| 17 | position(0.0, 0.0, 0.0); | ||
| 18 | } | ||
| 19 | } | ||
| 20 | |||
| 21 | chrisfen | 2174 | nComponents = 2; |
| 22 | component{ | ||
| 23 | type = "SSD_E"; | ||
| 24 | nMol = 500; | ||
| 25 | } | ||
| 26 | component{ | ||
| 27 | type = "Cl-"; | ||
| 28 | nMol = 1; | ||
| 29 | } | ||
| 30 | |||
| 31 | initialConfig = "./ssdCl.in"; | ||
| 32 | |||
| 33 | ensemble = NVT; | ||
| 34 | forceField = "DUFF"; | ||
| 35 | chrisfen | 2326 | electrostaticSummationMethod = "none" |
| 36 | chrisfen | 2174 | dielectric = 80.0; |
| 37 | cutoffRadius = 10.5; | ||
| 38 | switchingRadius = 8.925; | ||
| 39 | |||
| 40 | targetTemp = 298; | ||
| 41 | targetPressure = 1.0; | ||
| 42 | |||
| 43 | tauThermostat = 1e3; | ||
| 44 | tauBarostat = 1e4; | ||
| 45 | |||
| 46 | dt = 2.0; | ||
| 47 | runTime = 5e3; | ||
| 48 | |||
| 49 | //tempSet = "true"; | ||
| 50 | //thermalTime = 200; | ||
| 51 | sampleTime = 100; | ||
| 52 | statusTime = 10; |