Revision: | 1334 |
Committed: | Fri Jul 16 18:58:03 2004 UTC (20 years, 1 month ago) by gezelter |
File size: | 479 byte(s) |
Log Message: | Initial import of OOPSE-1.0 source tree |
# | Content |
---|---|
1 | #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"; |