| Revision: | 1262 |
| Committed: | Fri Jun 11 14:14:27 2004 UTC (20 years, 3 months ago) by gezelter |
| File size: | 356 byte(s) |
| Log Message: | Modified EAM to use forceFieldVariant, show sample in Au.bass |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chuckv | 654 | #include "metals.mdl" |
| 2 | |||
| 3 | nComponents = 1; | ||
| 4 | component{ | ||
| 5 | type = "Au"; | ||
| 6 | chuckv | 657 | nMol = 1926; |
| 7 | chuckv | 654 | } |
| 8 | |||
| 9 | chuckv | 657 | initialConfig = "./init_au.in"; |
| 10 | chuckv | 654 | |
| 11 | forceField = "EAM"; | ||
| 12 | gezelter | 1262 | forceFieldVariant = "u3"; |
| 13 | chuckv | 669 | targetTemp = 1000.0; |
| 14 | chuckv | 654 | density = 0.02143659; |
| 15 | |||
| 16 | ensemble = "NVE"; | ||
| 17 | dt = 1.0; | ||
| 18 | gezelter | 991 | runTime = 1000.0; |
| 19 | chuckv | 654 | |
| 20 | chuckv | 657 | usePeriodicBoundaryConditions = "false"; |
| 21 | |||
| 22 | chuckv | 801 | sampleTime = 50.0; |
| 23 | chuckv | 654 | |
| 24 | thermalTime = 100.0; | ||
| 25 | tempSet = "false"; |