| Revision: | 2561 |
| Committed: | Fri Jan 13 00:09:34 2006 UTC (18 years, 7 months ago) by chuckv |
| File size: | 431 byte(s) |
| Log Message: | Changes in Sutton-Chen units |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chuckv | 2528 | #include "metals.md" |
| 2 | |||
| 3 | |||
| 4 | component{ | ||
| 5 | type = "Au"; | ||
| 6 | nMol = 1372; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./Au_bulk.in"; | ||
| 10 | chuckv | 2561 | targetTemp = 400.0; |
| 11 | chuckv | 2528 | targetPressure = 1.0; |
| 12 | |||
| 13 | forceField = "SC"; | ||
| 14 | chuckv | 2533 | forceFieldFileName = "SuttonChen.frc"; |
| 15 | chuckv | 2528 | //forceFieldVariant="SC"; |
| 16 | |||
| 17 | ensemble = "NVE"; | ||
| 18 | dt = 4.0; | ||
| 19 | chuckv | 2561 | runTime = 3e4; |
| 20 | chuckv | 2528 | |
| 21 | |||
| 22 | chuckv | 2541 | sampleTime = 1000.0; |
| 23 | chuckv | 2528 | seed = 985456376; |
| 24 | |||
| 25 | chuckv | 2561 | tempSet="true"; |
| 26 | chuckv | 2528 | useInitialExtendedSystemState="false"; |
| 27 | useInitialTime="false"; | ||
| 28 | tauThermostat = 1E3; | ||
| 29 | tauBarostat = 5E3; |