Revision: | 2360 |
Committed: | Wed Oct 12 21:00:26 2005 UTC (18 years, 10 months ago) by gezelter |
File size: | 418 byte(s) |
Log Message: | Testing new cutoff methods |
# | Content |
---|---|
1 | #include "lj.md" |
2 | |
3 | nComponents = 2; |
4 | component{ |
5 | type = "Kr"; |
6 | nMol = 9; |
7 | } |
8 | component{ |
9 | type = "He"; |
10 | nMol = 855; |
11 | } |
12 | |
13 | initialConfig = "./cutoff_test.in"; |
14 | |
15 | forceField = "LJ"; |
16 | targetTemp = 50; |
17 | targetPressure = 1; |
18 | tauThermostat = 1e3; |
19 | tauBarostat = 1e3; |
20 | cutoffRadius = 10.0; |
21 | switchingRadius = 10.0; |
22 | |
23 | ensemble = "NPTi"; |
24 | dt = 1; |
25 | runTime = 1e5; |
26 | |
27 | sampleTime = 1000; |
28 | statusTime = 10; |
29 | |
30 | thermalTime = 1000.0; |
31 | tempSet = "false"; |