Revision: | 2338 |
Committed: | Wed Sep 28 18:47:01 2005 UTC (18 years, 11 months ago) by chrisfen |
File size: | 692 byte(s) |
Log Message: | fixed some samples |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | molecule{ |
4 | name = "Cl-"; |
5 | nAtoms = 1; |
6 | atom[0]{ |
7 | type = "Cl-"; |
8 | position(0.0, 0.0, 0.0); |
9 | } |
10 | } |
11 | |
12 | molecule{ |
13 | name = "Na+"; |
14 | nAtoms = 1; |
15 | atom[0]{ |
16 | type = "Na+"; |
17 | position(0.0, 0.0, 0.0); |
18 | } |
19 | } |
20 | |
21 | nComponents = 2; |
22 | component{ |
23 | type = "SSD_E"; |
24 | nMol = 500; |
25 | } |
26 | component{ |
27 | type = "Cl-"; |
28 | nMol = 1; |
29 | } |
30 | |
31 | initialConfig = "./ssdCl.in"; |
32 | |
33 | ensemble = NVT; |
34 | forceField = "DUFF"; |
35 | electrostaticSummationMethod = "none"; |
36 | dielectric = 80.0; |
37 | cutoffRadius = 10.5; |
38 | switchingRadius = 8.925; |
39 | |
40 | targetTemp = 298; |
41 | targetPressure = 1.0; |
42 | |
43 | tauThermostat = 1e3; |
44 | tauBarostat = 1e4; |
45 | |
46 | dt = 2.0; |
47 | runTime = 5e3; |
48 | |
49 | //tempSet = "true"; |
50 | //thermalTime = 200; |
51 | sampleTime = 100; |
52 | statusTime = 10; |