Revision: | 1176 |
Committed: | Wed May 12 22:01:04 2004 UTC (20 years, 2 months ago) by tim |
File size: | 462 byte(s) |
Log Message: | add minimizer sample |
# | Content |
---|---|
1 | #include "water.mdl" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "SSD"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./init_ssd.eor"; |
10 | |
11 | minimizer = CG; |
12 | minMaxIter = 500; |
13 | minWriteFrq = 1; |
14 | minStepSize = 0.01; |
15 | forceField = "DUFF"; |
16 | useReactionField = "false"; |
17 | dielectric = 80.0; |
18 | cutoffRadius = 9.0; |
19 | switchingRadius = 7.0; |
20 | |
21 | density = 0.0334; |
22 | |
23 | targetTemp = 300; |
24 | targetPressure = 1.0; |
25 | |
26 | tauThermostat = 1e3; |
27 | tauBarostat = 1e4; |
28 | |
29 | dt = 2.0; |
30 | runTime = 1e4; |
31 | |
32 | sampleTime = 200; |
33 | statusTime = 2; |