| Revision: | 1370 |
| Committed: | Wed Jul 21 21:53:07 2004 UTC (20 years ago) by chuckv |
| File size: | 396 byte(s) |
| Log Message: | Added more metal sample to OOPSE for bulk simulations. |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chuckv | 1370 | #include "metals.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "Au"; | ||
| 6 | nMol = 1372; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./init_Au_bulk.in"; | ||
| 10 | targetTemp = 500.0; | ||
| 11 | targetPressure = 1.0; | ||
| 12 | |||
| 13 | forceField = "EAM"; | ||
| 14 | forceFieldVariant="u3"; | ||
| 15 | |||
| 16 | ensemble = "NVE"; | ||
| 17 | dt = 4.0; | ||
| 18 | runTime = 1e5; | ||
| 19 | |||
| 20 | |||
| 21 | sampleTime = 200.0; | ||
| 22 | seed = 985456376; | ||
| 23 | |||
| 24 | useInitialExtendedSystemState="false"; | ||
| 25 | useInitialTime="false"; | ||
| 26 | tauThermostat = 1E3; | ||
| 27 | tauBarostat = 5E3; |