Revision: | 2717 |
Committed: | Mon Apr 17 21:49:12 2006 UTC (18 years, 5 months ago) by gezelter |
File size: | 500 byte(s) |
Log Message: | Many performance improvements |
# | 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 | 2717 | ensemble = NPTi; |
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2417 | electrostaticSummationMethod = "shifted_potential"; |
14 | gezelter | 1490 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; | ||
16 | switchingRadius = 7.7; | ||
17 | |||
18 | targetTemp = 300; | ||
19 | targetPressure = 1.0; | ||
20 | |||
21 | tauThermostat = 1e3; | ||
22 | tauBarostat = 1e4; | ||
23 | |||
24 | dt = 2.0; | ||
25 | gezelter | 2717 | runTime = 1e4; |
26 | gezelter | 1490 | useInitialTime = "false"; |
27 | useInitialExtendedSystemState = "false"; | ||
28 | |||
29 | //tempSet = "true"; | ||
30 | //thermalTime = 10; | ||
31 | chrisfen | 2220 | sampleTime = 100; |
32 | chrisfen | 2417 | statusTime = 2; |