Revision: | 2342 |
Committed: | Tue Oct 4 19:32:58 2005 UTC (18 years, 11 months ago) by chrisfen |
File size: | 523 byte(s) |
Log Message: | just some random changes when testing |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "TIP4P"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./tp4.in"; |
10 | |
11 | ensemble = NVE; |
12 | forceField = "DUFF"; |
13 | electrostaticSummationMethod = "none"; |
14 | dampingAlpha = 0.25; |
15 | dielectric = 80.0; |
16 | cutoffRadius = 9.0; |
17 | switchingRadius = 7.7; |
18 | |
19 | targetTemp = 300; |
20 | targetPressure = 1.0; |
21 | |
22 | tauThermostat = 1e3; |
23 | tauBarostat = 1e4; |
24 | |
25 | dt = 2.0; |
26 | runTime = 1e4; |
27 | useInitialTime = "false"; |
28 | useInitialExtendedSystemState = "false"; |
29 | |
30 | //tempSet = "true"; |
31 | //thermalTime = 10; |
32 | sampleTime = 100; |
33 | statusTime = 10; |