Revision: | 2084 |
Committed: | Tue Mar 8 21:05:31 2005 UTC (19 years, 6 months ago) by gezelter |
File size: | 472 byte(s) |
Log Message: | making some cool test cases |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "TIP4P"; |
6 | nMol = 2; |
7 | } |
8 | |
9 | initialConfig = "./two.in"; |
10 | |
11 | |
12 | ensemble = NVT; |
13 | forceField = "WATER"; |
14 | useReactionField = "false"; |
15 | dielectric = 80.0; |
16 | cutoffRadius = 9.0; |
17 | switchingRadius = 7.8; |
18 | |
19 | density = 0.0334; |
20 | |
21 | targetTemp = 0.001; |
22 | targetPressure = 1.0; |
23 | |
24 | tauThermostat = 1e4; |
25 | tauBarostat = 1e4; |
26 | |
27 | dt = 1.0; |
28 | runTime = 1e5; |
29 | |
30 | sampleTime = 1e2; |
31 | statusTime = 10; |
32 | useInitialTime = "false"; |
33 | useInitialExtendedSystemState = "false"; |