Revision: | 2092 |
Committed: | Tue Mar 8 21:08:50 2005 UTC (19 years, 6 months ago) by gezelter |
File size: | 511 byte(s) |
Log Message: | addded a few fun charge-dipole test cases |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 2092 | #include "water.md" |
2 | |||
3 | nComponents = 2; | ||
4 | component{ | ||
5 | type = "SSD_E"; | ||
6 | nMol = 1; | ||
7 | } | ||
8 | component{ | ||
9 | type = "Cl"; | ||
10 | nMol = 1; | ||
11 | } | ||
12 | |||
13 | initialConfig = "./cl.in"; | ||
14 | |||
15 | |||
16 | ensemble = NVT; | ||
17 | forceField = "WATER"; | ||
18 | useReactionField = "false"; | ||
19 | dielectric = 80.0; | ||
20 | cutoffRadius = 9.0; | ||
21 | switchingRadius = 7.8; | ||
22 | |||
23 | density = 0.0334; | ||
24 | |||
25 | targetTemp = 0.001; | ||
26 | targetPressure = 1.0; | ||
27 | |||
28 | tauThermostat = 1e4; | ||
29 | tauBarostat = 1e4; | ||
30 | |||
31 | dt = 1.0; | ||
32 | runTime = 1e5; | ||
33 | |||
34 | sampleTime = 1e2; | ||
35 | statusTime = 10; | ||
36 | useInitialTime = "false"; | ||
37 | useInitialExtendedSystemState = "false"; |