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 |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 2360 | #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"; |