Revision: | 2755 |
Committed: | Wed May 17 14:03:15 2006 UTC (18 years, 4 months ago) by chrisfen |
File size: | 510 byte(s) |
Log Message: | electrostatic refinement |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | component{ |
4 | type = "SSD_E"; |
5 | nMol = 500; |
6 | } |
7 | component{ |
8 | type = "Cl-"; |
9 | nMol = 1; |
10 | } |
11 | |
12 | initialConfig = "./ssdCl.in"; |
13 | |
14 | ensemble = NVT; |
15 | forceField = "DUFF"; |
16 | electrostaticSummationMethod = "none"; |
17 | electrostaticScreeningMethod = "undamped"; |
18 | dampingAlpha = 0.20; |
19 | cutoffRadius = 10.5; |
20 | switchingRadius = 8.925; |
21 | |
22 | targetTemp = 298; |
23 | targetPressure = 1.0; |
24 | |
25 | tauThermostat = 1e3; |
26 | tauBarostat = 1e4; |
27 | |
28 | dt = 2.0; |
29 | runTime = 5e3; |
30 | |
31 | //tempSet = "true"; |
32 | //thermalTime = 200; |
33 | sampleTime = 100; |
34 | statusTime = 10; |