Revision: | 1334 |
Committed: | Fri Jul 16 18:58:03 2004 UTC (20 years, 2 months ago) by gezelter |
File size: | 479 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 = "TIP4P"; | ||
6 | nMol = 2; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./tim.init"; | ||
10 | |||
11 | |||
12 | ensemble = NVE; | ||
13 | forceField = "WATER"; | ||
14 | useReactionField = "false"; | ||
15 | dielectric = 80.0; | ||
16 | density = 0.0334; | ||
17 | cutoffRadius = 12.0; | ||
18 | switchingRadius = 9.0; | ||
19 | targetTemp = 10.0; | ||
20 | targetPressure = 1.0; | ||
21 | |||
22 | tauThermostat = 5e2; | ||
23 | tauBarostat = 5e2; | ||
24 | |||
25 | dt = 1.0e-2; | ||
26 | runTime = 1e4; | ||
27 | |||
28 | sampleTime = 10; | ||
29 | statusTime = 1.0e-2; | ||
30 | useInitialTime = "false"; | ||
31 | useInitialExtendedSystemState = "false"; |