Revision: | 2311 |
Committed: | Tue Sep 20 15:34:15 2005 UTC (18 years, 11 months ago) by chrisfen |
File size: | 523 byte(s) |
Log Message: | fixed up some sample md files |
# | User | Rev | Content |
---|---|---|---|
1 | tim | 2108 | #include "splitDipole.md" |
2 | #include "water.md" | ||
3 | |||
4 | nComponents = 2; | ||
5 | component{ | ||
6 | type = "HEAD"; | ||
7 | nMol = 1; | ||
8 | } | ||
9 | |||
10 | component{ | ||
11 | type = "SSD"; | ||
12 | nMol = 248; | ||
13 | } | ||
14 | |||
15 | initialConfig = "./splitInWater.in"; | ||
16 | |||
17 | ensemble = NVT; | ||
18 | forceField = "DUFF"; | ||
19 | forceFieldFileName = "Lipid.frc"; | ||
20 | chrisfen | 2311 | electrostaticSummationMethod = "none"; |
21 | tim | 2108 | dielectric = 80.0; |
22 | cutoffRadius = 9.0; | ||
23 | switchingRadius = 7.8; | ||
24 | |||
25 | density = 0.0334; | ||
26 | |||
27 | targetTemp = 300; | ||
28 | targetPressure = 1.0; | ||
29 | |||
30 | tauThermostat = 1e3; | ||
31 | tauBarostat = 1e4; | ||
32 | |||
33 | dt = 2.0; | ||
34 | runTime = 1e4; | ||
35 | |||
36 | sampleTime = 100; | ||
37 | statusTime = 2; |