Revision: | 994 |
Committed: | Tue Jan 27 20:34:37 2004 UTC (20 years, 7 months ago) by gezelter |
File size: | 431 byte(s) |
Log Message: | Added point-charge models to water.mdl file, updated ssd.bass to use new SSD name |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 397 | #include "water.mdl" |
2 | |||
3 | nComponents = 1; | ||
4 | component{ | ||
5 | gezelter | 994 | type = "SSD"; |
6 | gezelter | 397 | nMol = 256; |
7 | } | ||
8 | |||
9 | initialConfig = "./init_ssd.eor"; | ||
10 | |||
11 | tim | 905 | ensemble = NVE; |
12 | gezelter | 612 | forceField = "DUFF"; |
13 | chuckv | 482 | useReactionField = "false"; |
14 | gezelter | 397 | dielectric = 80.0; |
15 | gezelter | 773 | electrostaticCutoffRadius = 9.0; |
16 | electrostaticSkinThickness = 1.2; | ||
17 | gezelter | 397 | |
18 | density = 0.0334; | ||
19 | |||
20 | targetTemp = 300; | ||
21 | gezelter | 770 | targetPressure = 1.0; |
22 | gezelter | 397 | |
23 | gezelter | 770 | tauThermostat = 1e3; |
24 | gezelter | 822 | tauBarostat = 1e4; |
25 | gezelter | 770 | |
26 | gezelter | 397 | dt = 2.0; |
27 | gezelter | 992 | runTime = 1e4; |
28 | gezelter | 397 | |
29 | gezelter | 992 | sampleTime = 200; |
30 | gezelter | 770 | statusTime = 2; |