Revision: | 2342 |
Committed: | Tue Oct 4 19:32:58 2005 UTC (18 years, 11 months ago) by chrisfen |
File size: | 521 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 = "TIP3P"; | ||
6 | nMol = 1000; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./tp3.in"; | ||
10 | |||
11 | ensemble = NVT; | ||
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
14 | gezelter | 1490 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; | ||
16 | switchingRadius = 7.7; | ||
17 | |||
18 | density = 0.0334; | ||
19 | |||
20 | targetTemp = 200; | ||
21 | targetPressure = 1.0; | ||
22 | |||
23 | tauThermostat = 1e3; | ||
24 | tauBarostat = 5e3; | ||
25 | |||
26 | dt = 2.0; | ||
27 | chrisfen | 2342 | runTime = 1e4; |
28 | gezelter | 1490 | useInitialTime = "false"; |
29 | useInitialExtendedSystemState = "false"; | ||
30 | |||
31 | //tempSet = "true"; | ||
32 | //thermalTime = 10; | ||
33 | sampleTime = 100; | ||
34 | chrisfen | 2342 | statusTime = 2; |