Revision: | 2541 |
Committed: | Tue Jan 10 21:14:32 2006 UTC (18 years, 7 months ago) by chuckv |
File size: | 415 byte(s) |
Log Message: | Sutton and Chen should be working now. |
# | 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 | targetTemp = 500.0; | ||
11 | 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 | runTime = 1e5; | ||
20 | |||
21 | |||
22 | chuckv | 2541 | sampleTime = 1000.0; |
23 | chuckv | 2528 | seed = 985456376; |
24 | |||
25 | useInitialExtendedSystemState="false"; | ||
26 | useInitialTime="false"; | ||
27 | tauThermostat = 1E3; | ||
28 | tauBarostat = 5E3; |