Revision: | 1490 |
Committed: | Fri Sep 24 04:16:43 2004 UTC (19 years, 11 months ago) by gezelter |
File size: | 390 byte(s) |
Log Message: | Import of OOPSE v. 2.0 |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "metals.md" |
2 | |||
3 | nComponents = 1; | ||
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 = "EAM"; | ||
14 | forceFieldVariant="u3"; | ||
15 | |||
16 | ensemble = "NVE"; | ||
17 | dt = 4.0; | ||
18 | runTime = 1e5; | ||
19 | |||
20 | |||
21 | sampleTime = 200.0; | ||
22 | seed = 985456376; | ||
23 | |||
24 | useInitialExtendedSystemState="false"; | ||
25 | useInitialTime="false"; | ||
26 | tauThermostat = 1E3; | ||
27 | tauBarostat = 5E3; |