Revision: | 2561 |
Committed: | Fri Jan 13 00:09:34 2006 UTC (18 years, 7 months ago) by chuckv |
File size: | 455 byte(s) |
Log Message: | Changes in Sutton-Chen units |
# | User | Rev | Content |
---|---|---|---|
1 | chuckv | 2561 | #include "metals.md" |
2 | |||
3 | |||
4 | component{ | ||
5 | type = "Au"; | ||
6 | nMol = 1372; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./Au_bulk.in"; | ||
10 | targetTemp = 400.0; | ||
11 | targetPressure = 1.0; | ||
12 | |||
13 | forceField = "SC"; | ||
14 | forceFieldFileName = "SuttonChen.QSC.frc"; | ||
15 | //forceFieldVariant="QSC"; | ||
16 | |||
17 | ensemble = "NVE"; | ||
18 | dt = 4.0; | ||
19 | runTime = 3e4; | ||
20 | |||
21 | thermalTime = 400.0; | ||
22 | sampleTime = 500.0; | ||
23 | seed = 985456376; | ||
24 | |||
25 | tempSet="true"; | ||
26 | useInitialExtendedSystemState="false"; | ||
27 | useInitialTime="false"; | ||
28 | tauThermostat = 1E3; | ||
29 | tauBarostat = 5E3; |