Revision: | 1334 |
Committed: | Fri Jul 16 18:58:03 2004 UTC (20 years, 2 months ago) by gezelter |
File size: | 431 byte(s) |
Log Message: | Initial import of OOPSE-1.0 source tree |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1334 | #include "water.mdl" |
2 | |||
3 | nComponents = 1; | ||
4 | component{ | ||
5 | type = "TIP3P"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./tip3p.init"; | ||
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 | useInitialTime = "false"; | ||
23 | |||
24 | tauThermostat = 1e3; | ||
25 | tauBarostat = 1e4; | ||
26 | |||
27 | dt = 1; | ||
28 | runTime = 1e5; | ||
29 | |||
30 | sampleTime = 10; | ||
31 | statusTime = 1; |