Revision: | 2489 |
Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 9 months ago) by tim |
File size: | 490 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 = "./zconsFixed.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 | } | ||
22 | |||
23 | cutoffRadius = 9.0; | ||
24 | switchingRadius = 7.8; | ||
25 | |||
26 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
27 | gezelter | 1490 | |
28 | dielectric = 80.0; | ||
29 | |||
30 | |||
31 | tim | 2489 | |
32 | gezelter | 1490 | targetTemp = 300; |
33 | targetPressure = 1.0; | ||
34 | |||
35 | dt = 1; | ||
36 | tauBarostat = 1E5; | ||
37 | tauThermostat = 1E3; | ||
38 | |||
39 | runTime = 1e4; | ||
40 | tempSet = false; | ||
41 | sampleTime = 100; |