Revision: | 2258 |
Committed: | Mon Jun 20 16:03:30 2005 UTC (19 years, 2 months ago) by gezelter |
File size: | 444 byte(s) |
Log Message: | fixed a bug and ran a simulation |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "SSD"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./ssd.in"; |
10 | |
11 | ensemble = NVE; |
12 | forceField = "WATER"; |
13 | useReactionField = "false"; |
14 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; |
16 | switchingRadius = 7.8; |
17 | |
18 | density = 0.0334; |
19 | |
20 | targetTemp = 300; |
21 | targetPressure = 1.0; |
22 | |
23 | tauThermostat = 1e3; |
24 | tauBarostat = 1e4; |
25 | |
26 | dt = 2.0; |
27 | runTime = 1e5; |
28 | |
29 | //tempSet = "true"; |
30 | //thermalTime = 200; |
31 | sampleTime = 1000; |
32 | statusTime = 10; |