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