Revision: | 2727 |
Committed: | Fri Apr 21 19:32:07 2006 UTC (18 years, 5 months ago) by chrisfen |
File size: | 496 byte(s) |
Log Message: | Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up. |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | tim | 2489 | |
4 | gezelter | 1490 | component{ |
5 | type = "TIP3P"; | ||
6 | nMol = 1000; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./tp3.in"; | ||
10 | |||
11 | ensemble = NVT; | ||
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2727 | electrostaticSummationMethod = "shifted_force"; |
14 | gezelter | 1490 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; | ||
16 | switchingRadius = 7.7; | ||
17 | |||
18 | targetTemp = 200; | ||
19 | targetPressure = 1.0; | ||
20 | |||
21 | tauThermostat = 1e3; | ||
22 | tauBarostat = 5e3; | ||
23 | |||
24 | dt = 2.0; | ||
25 | chrisfen | 2342 | runTime = 1e4; |
26 | gezelter | 1490 | useInitialTime = "false"; |
27 | useInitialExtendedSystemState = "false"; | ||
28 | |||
29 | //tempSet = "true"; | ||
30 | //thermalTime = 10; | ||
31 | sampleTime = 100; | ||
32 | chrisfen | 2727 | statusTime = 20; |