Revision: | 770 |
Committed: | Fri Sep 19 14:55:41 2003 UTC (21 years ago) by gezelter |
File size: | 375 byte(s) |
Log Message: | *** empty log message *** |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 397 | #include "water.mdl" |
2 | |||
3 | nComponents = 1; | ||
4 | component{ | ||
5 | type = "SSD_water"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./init_ssd.eor"; | ||
10 | |||
11 | gezelter | 770 | ensemble = NPTi; |
12 | gezelter | 612 | forceField = "DUFF"; |
13 | chuckv | 482 | useReactionField = "false"; |
14 | gezelter | 397 | dielectric = 80.0; |
15 | |||
16 | density = 0.0334; | ||
17 | |||
18 | targetTemp = 300; | ||
19 | gezelter | 770 | targetPressure = 1.0; |
20 | gezelter | 397 | |
21 | gezelter | 770 | tauThermostat = 1e3; |
22 | tauBarostat = 1e3; | ||
23 | |||
24 | gezelter | 397 | dt = 2.0; |
25 | runTime = 250000; | ||
26 | |||
27 | sampleTime = 1000; | ||
28 | gezelter | 770 | statusTime = 2; |