Revision: | 2727 |
Committed: | Fri Apr 21 19:32:07 2006 UTC (18 years, 4 months ago) by chrisfen |
File size: | 467 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 = "SSD_E"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./ssde.in"; | ||
10 | |||
11 | gezelter | 2722 | ensemble = NVE; |
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2727 | electrostaticSummationMethod = "none"; |
14 | gezelter | 1490 | cutoffRadius = 9.0; |
15 | switchingRadius = 7.7; | ||
16 | |||
17 | targetTemp = 300; | ||
18 | targetPressure = 1.0; | ||
19 | |||
20 | tauThermostat = 1e3; | ||
21 | tauBarostat = 1e4; | ||
22 | |||
23 | dt = 2.0; | ||
24 | gezelter | 2722 | runTime = 3e3; |
25 | gezelter | 1490 | useInitialTime = "false"; |
26 | useInitialExtendedSystemState = "false"; | ||
27 | |||
28 | //tempSet = "true"; | ||
29 | //thermalTime = 10; | ||
30 | chrisfen | 2220 | sampleTime = 100; |
31 | chrisfen | 2417 | statusTime = 2; |