Revision: | 2489 |
Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 9 months ago) by tim |
File size: | 507 byte(s) |
Log Message: | remove deprecated keywords from samples |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | tim | 2489 | |
4 | gezelter | 1490 | 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 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
29 | gezelter | 1490 | |
30 | dielectric = 80.0; | ||
31 | |||
32 | |||
33 | tim | 2489 | |
34 | gezelter | 1490 | 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; |