| Revision: | 424 |
| Committed: | Thu Mar 10 19:11:44 2005 UTC (20 years, 2 months ago) by tim |
| Original Path: | trunk/samples/dipole/splitInWater.md |
| File size: | 512 byte(s) |
| Log Message: | adding test case of split dipole |
| # | Content |
|---|---|
| 1 | #include "splitDipole.md" |
| 2 | #include "water.md" |
| 3 | |
| 4 | nComponents = 2; |
| 5 | component{ |
| 6 | type = "HEAD"; |
| 7 | nMol = 1; |
| 8 | } |
| 9 | |
| 10 | component{ |
| 11 | type = "SSD"; |
| 12 | nMol = 248; |
| 13 | } |
| 14 | |
| 15 | initialConfig = "./splitInWater.in"; |
| 16 | |
| 17 | ensemble = NVT; |
| 18 | forceField = "DUFF"; |
| 19 | forceFieldFileName = "Lipid.frc"; |
| 20 | useReactionField = "false"; |
| 21 | dielectric = 80.0; |
| 22 | cutoffRadius = 9.0; |
| 23 | switchingRadius = 7.8; |
| 24 | |
| 25 | density = 0.0334; |
| 26 | |
| 27 | targetTemp = 300; |
| 28 | targetPressure = 1.0; |
| 29 | |
| 30 | tauThermostat = 1e3; |
| 31 | tauBarostat = 1e4; |
| 32 | |
| 33 | dt = 2.0; |
| 34 | runTime = 1e4; |
| 35 | |
| 36 | sampleTime = 100; |
| 37 | statusTime = 2; |