Revision: | 2820 |
Committed: | Wed Jun 7 22:49:26 2006 UTC (18 years, 3 months ago) by chrisfen |
File size: | 463 byte(s) |
Log Message: | damping now works for charge-quadrupole and dipole-dipole |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | tim | 2489 | |
4 | gezelter | 1490 | component{ |
5 | type = "SSD"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./ssd.in"; | ||
10 | |||
11 | gezelter | 1705 | ensemble = NVE; |
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
14 | chrisfen | 2820 | electrostaticScreeningMethod = "undamped"; |
15 | dampingAlpha = 0.2; | ||
16 | gezelter | 1490 | cutoffRadius = 9.0; |
17 | chrisfen | 2727 | switchingRadius = 7.65; |
18 | gezelter | 1490 | |
19 | targetTemp = 300; | ||
20 | targetPressure = 1.0; | ||
21 | |||
22 | tauThermostat = 1e3; | ||
23 | tauBarostat = 1e4; | ||
24 | |||
25 | dt = 2.0; | ||
26 | chrisfen | 2820 | runTime = 1e3; |
27 | gezelter | 1490 | |
28 | chrisfen | 2152 | //tempSet = "true"; |
29 | //thermalTime = 200; | ||
30 | chrisfen | 2727 | sampleTime = 100; |
31 | gezelter | 2258 | statusTime = 10; |