Revision: | 2258 |
Committed: | Mon Jun 20 16:03:30 2005 UTC (19 years, 3 months ago) by gezelter |
File size: | 444 byte(s) |
Log Message: | fixed a bug and ran a simulation |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | chrisfen | 2154 | nComponents = 1; |
4 | gezelter | 1490 | component{ |
5 | type = "SSD"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./ssd.in"; | ||
10 | |||
11 | gezelter | 1705 | ensemble = NVE; |
12 | forceField = "WATER"; | ||
13 | gezelter | 1490 | 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 | gezelter | 2258 | runTime = 1e5; |
28 | gezelter | 1490 | |
29 | chrisfen | 2152 | //tempSet = "true"; |
30 | //thermalTime = 200; | ||
31 | gezelter | 2258 | sampleTime = 1000; |
32 | statusTime = 10; |