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 |
# | Content |
---|---|
1 | #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; |