| Revision: | 939 |
| Committed: | Thu Apr 20 18:24:24 2006 UTC (19 years, 6 months ago) by gezelter |
| File size: | 467 byte(s) |
| Log Message: | Complete rewrite of spline code and everything that uses it. |
| # | User | Rev | Content |
|---|---|---|---|
| 1 | chuckv | 829 | #include "metals.md" |
| 2 | |||
| 3 | |||
| 4 | component{ | ||
| 5 | type = "Au"; | ||
| 6 | nMol = 1372; | ||
| 7 | } | ||
| 8 | |||
| 9 | initialConfig = "./Au_bulk.in"; | ||
| 10 | chuckv | 862 | targetTemp = 400.0; |
| 11 | chuckv | 829 | targetPressure = 1.0; |
| 12 | |||
| 13 | forceField = "SC"; | ||
| 14 | chuckv | 834 | forceFieldFileName = "SuttonChen.frc"; |
| 15 | chuckv | 829 | //forceFieldVariant="SC"; |
| 16 | |||
| 17 | ensemble = "NVE"; | ||
| 18 | dt = 4.0; | ||
| 19 | gezelter | 939 | runTime = 3e3; |
| 20 | chuckv | 829 | |
| 21 | |||
| 22 | gezelter | 938 | sampleTime = 200.0; |
| 23 | gezelter | 939 | statusTime = 4.0; |
| 24 | chuckv | 829 | seed = 985456376; |
| 25 | |||
| 26 | chuckv | 862 | tempSet="true"; |
| 27 | gezelter | 939 | thermalTime = 500; |
| 28 | chuckv | 829 | useInitialExtendedSystemState="false"; |
| 29 | useInitialTime="false"; | ||
| 30 | tauThermostat = 1E3; | ||
| 31 | tauBarostat = 5E3; |