Revision: | 2342 |
Committed: | Tue Oct 4 19:32:58 2005 UTC (18 years, 10 months ago) by chrisfen |
File size: | 481 byte(s) |
Log Message: | just some random changes when testing |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #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 | chrisfen | 2326 | forceField = "DUFF"; |
14 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
15 | gezelter | 1490 | dielectric = 80.0; |
16 | cutoffRadius = 9.0; | ||
17 | chrisfen | 2342 | switchingRadius = 7.7; |
18 | gezelter | 1490 | |
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 | chrisfen | 2342 | runTime = 1e4; |
29 | gezelter | 1490 | |
30 | gezelter | 2084 | sampleTime = 1e2; |
31 | chrisfen | 2342 | statusTime = 1; |
32 | gezelter | 1490 | useInitialTime = "false"; |
33 | useInitialExtendedSystemState = "false"; |