Revision: | 2092 |
Committed: | Tue Mar 8 21:08:50 2005 UTC (19 years, 5 months ago) by gezelter |
File size: | 512 byte(s) |
Log Message: | addded a few fun charge-dipole test cases |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 2; |
4 | component{ |
5 | type = "Cl"; |
6 | nMol = 1; |
7 | } |
8 | component{ |
9 | type = "SSD_E"; |
10 | nMol = 1; |
11 | } |
12 | |
13 | initialConfig = "./cl2.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"; |