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 |
# | User | Rev | Content |
---|---|---|---|
1 | chrisfen | 2174 | #include "water.md" |
2 | |||
3 | chrisfen | 2216 | 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 | chrisfen | 2174 | 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 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
36 | chrisfen | 2174 | 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; |