Revision: | 1490 |
Committed: | Fri Sep 24 04:16:43 2004 UTC (19 years, 11 months ago) by gezelter |
File size: | 529 byte(s) |
Log Message: | Import of OOPSE v. 2.0 |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "SSD"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./zconsMoving.in"; |
10 | |
11 | ensemble = NVE; |
12 | forceField = "DUFF"; |
13 | |
14 | zconsTime = 1; |
15 | zconsTol = 0.01; |
16 | |
17 | nZconstraints = 1; |
18 | zConstraint[0]{ |
19 | molIndex =0; |
20 | kRatio = 0.5; |
21 | zPos = 7.80; |
22 | } |
23 | |
24 | |
25 | cutoffRadius = 9.0; |
26 | switchingRadius = 7.8; |
27 | |
28 | useReactionField = "false"; |
29 | |
30 | dielectric = 80.0; |
31 | |
32 | density = 0.0334; |
33 | |
34 | targetTemp = 300; |
35 | targetPressure = 1.0; |
36 | |
37 | dt = 1; |
38 | tauBarostat = 1E5; |
39 | tauThermostat = 1E3; |
40 | |
41 | runTime = 1e4; |
42 | tempSet = false; |
43 | sampleTime = 100; |