Revision: | 851 |
Committed: | Wed Nov 5 19:18:17 2003 UTC (20 years, 10 months ago) by mmeineke |
File size: | 438 byte(s) |
Log Message: | some work on trying to find the compression bug |
# | 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 = NPTf; |
12 | forceField = "DUFF"; |
13 | useReactionField = "false"; |
14 | dielectric = 80.0; |
15 | electrostaticCutoffRadius = 9.0; |
16 | electrostaticSkinThickness = 1.2; |
17 | |
18 | density = 0.0334; |
19 | |
20 | targetTemp = 300; |
21 | targetPressure = 1.0; |
22 | |
23 | tauThermostat = 1e3; |
24 | tauBarostat = 1e4; |
25 | |
26 | dt = 2.0; |
27 | runTime = 2e6; |
28 | |
29 | sampleTime = 1e3; |
30 | statusTime = 2; |