| Revision: | 2755 |
| Committed: | Wed May 17 14:03:15 2006 UTC (18 years, 2 months ago) by chrisfen |
| File size: | 510 byte(s) |
| Log Message: | electrostatic refinement |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chrisfen | 2174 | #include "water.md" |
| 2 | |||
| 3 | component{ | ||
| 4 | type = "SSD_E"; | ||
| 5 | nMol = 500; | ||
| 6 | } | ||
| 7 | component{ | ||
| 8 | type = "Cl-"; | ||
| 9 | nMol = 1; | ||
| 10 | } | ||
| 11 | |||
| 12 | initialConfig = "./ssdCl.in"; | ||
| 13 | |||
| 14 | ensemble = NVT; | ||
| 15 | forceField = "DUFF"; | ||
| 16 | chrisfen | 2755 | electrostaticSummationMethod = "none"; |
| 17 | electrostaticScreeningMethod = "undamped"; | ||
| 18 | chrisfen | 2727 | dampingAlpha = 0.20; |
| 19 | chrisfen | 2174 | cutoffRadius = 10.5; |
| 20 | switchingRadius = 8.925; | ||
| 21 | |||
| 22 | targetTemp = 298; | ||
| 23 | targetPressure = 1.0; | ||
| 24 | |||
| 25 | tauThermostat = 1e3; | ||
| 26 | tauBarostat = 1e4; | ||
| 27 | |||
| 28 | dt = 2.0; | ||
| 29 | runTime = 5e3; | ||
| 30 | |||
| 31 | //tempSet = "true"; | ||
| 32 | //thermalTime = 200; | ||
| 33 | sampleTime = 100; | ||
| 34 | statusTime = 10; |