Revision: | 2727 |
Committed: | Fri Apr 21 19:32:07 2006 UTC (18 years, 4 months ago) by chrisfen |
File size: | 706 byte(s) |
Log Message: | Removed sqrt splines and shape stuff (doesn't work, so why was it in there?). Changed some of the water samples to use shifted_force. Probably should set the defaults to use the damped version now that we sped it up. |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | molecule{ |
4 | name = "Cl-"; |
5 | |
6 | atom[0]{ |
7 | type = "Cl-"; |
8 | position(0.0, 0.0, 0.0); |
9 | } |
10 | } |
11 | |
12 | molecule{ |
13 | name = "Na+"; |
14 | |
15 | atom[0]{ |
16 | type = "Na+"; |
17 | position(0.0, 0.0, 0.0); |
18 | } |
19 | } |
20 | |
21 | |
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 = "shifted_force"; |
36 | electrostaticScreeningMethod = "damped"; |
37 | dampingAlpha = 0.20; |
38 | cutoffRadius = 10.5; |
39 | switchingRadius = 8.925; |
40 | |
41 | targetTemp = 298; |
42 | targetPressure = 1.0; |
43 | |
44 | tauThermostat = 1e3; |
45 | tauBarostat = 1e4; |
46 | |
47 | dt = 2.0; |
48 | runTime = 5e3; |
49 | |
50 | //tempSet = "true"; |
51 | //thermalTime = 200; |
52 | sampleTime = 100; |
53 | statusTime = 10; |