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