Revision: | 2561 |
Committed: | Fri Jan 13 00:09:34 2006 UTC (18 years, 8 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; |