Revision: | 770 |
Committed: | Fri Sep 19 14:55:41 2003 UTC (20 years, 11 months ago) by gezelter |
File size: | 375 byte(s) |
Log Message: | *** empty log message *** |
# | Content |
---|---|
1 | #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 | ensemble = NPTi; |
12 | forceField = "DUFF"; |
13 | useReactionField = "false"; |
14 | dielectric = 80.0; |
15 | |
16 | density = 0.0334; |
17 | |
18 | targetTemp = 300; |
19 | targetPressure = 1.0; |
20 | |
21 | tauThermostat = 1e3; |
22 | tauBarostat = 1e3; |
23 | |
24 | dt = 2.0; |
25 | runTime = 250000; |
26 | |
27 | sampleTime = 1000; |
28 | statusTime = 2; |