| Revision: | 408 |
| Committed: | Tue Mar 8 21:08:50 2005 UTC (20 years, 7 months ago) by gezelter |
| Original Path: | trunk/samples/water/dimer/mix.md |
| File size: | 515 byte(s) |
| Log Message: | addded a few fun charge-dipole test cases |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | gezelter | 408 | #include "water.md" |
| 2 | |||
| 3 | nComponents = 2; | ||
| 4 | component{ | ||
| 5 | type = "TIP4P"; | ||
| 6 | nMol = 1; | ||
| 7 | } | ||
| 8 | component{ | ||
| 9 | type = "SSD_E"; | ||
| 10 | nMol = 1; | ||
| 11 | } | ||
| 12 | |||
| 13 | initialConfig = "./mix.in"; | ||
| 14 | |||
| 15 | |||
| 16 | ensemble = NVT; | ||
| 17 | forceField = "WATER"; | ||
| 18 | useReactionField = "false"; | ||
| 19 | dielectric = 80.0; | ||
| 20 | cutoffRadius = 9.0; | ||
| 21 | switchingRadius = 7.8; | ||
| 22 | |||
| 23 | density = 0.0334; | ||
| 24 | |||
| 25 | targetTemp = 0.001; | ||
| 26 | targetPressure = 1.0; | ||
| 27 | |||
| 28 | tauThermostat = 1e4; | ||
| 29 | tauBarostat = 1e4; | ||
| 30 | |||
| 31 | dt = 1.0; | ||
| 32 | runTime = 1e5; | ||
| 33 | |||
| 34 | sampleTime = 1e2; | ||
| 35 | statusTime = 10; | ||
| 36 | useInitialTime = "false"; | ||
| 37 | useInitialExtendedSystemState = "false"; |