| Revision: | 2224 |
| Committed: | Thu May 12 19:43:48 2005 UTC (19 years, 2 months ago) by chrisfen |
| File size: | 472 byte(s) |
| Log Message: | Couple of changes for TAP water. Need to parametrize. |
| # | Content |
|---|---|
| 1 | #include "water.md" |
| 2 | |
| 3 | nComponents = 1; |
| 4 | component{ |
| 5 | type = "SSD_E"; |
| 6 | nMol = 2; |
| 7 | } |
| 8 | |
| 9 | initialConfig = "./ssd.in"; |
| 10 | |
| 11 | |
| 12 | ensemble = NVT; |
| 13 | forceField = "WATER"; |
| 14 | useReactionField = "false"; |
| 15 | dielectric = 80.0; |
| 16 | cutoffRadius = 9.0; |
| 17 | switchingRadius = 7.8; |
| 18 | |
| 19 | density = 0.0334; |
| 20 | |
| 21 | targetTemp = 0.001; |
| 22 | targetPressure = 1.0; |
| 23 | |
| 24 | tauThermostat = 1e4; |
| 25 | tauBarostat = 1e4; |
| 26 | |
| 27 | dt = 1.0; |
| 28 | runTime = 1e3; |
| 29 | |
| 30 | sampleTime = 1e2; |
| 31 | statusTime = 10; |
| 32 | useInitialTime = "false"; |
| 33 | useInitialExtendedSystemState = "false"; |