Revision: | 1176 |
Committed: | Wed May 12 22:01:04 2004 UTC (20 years, 3 months ago) by tim |
File size: | 462 byte(s) |
Log Message: | add minimizer sample |
# | User | Rev | Content |
---|---|---|---|
1 | tim | 1176 | #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; |