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. |
# | User | Rev | Content |
---|---|---|---|
1 | chrisfen | 2174 | #include "water.md" |
2 | |||
3 | chrisfen | 2216 | molecule{ |
4 | name = "Cl-"; | ||
5 | tim | 2489 | |
6 | chrisfen | 2216 | atom[0]{ |
7 | type = "Cl-"; | ||
8 | position(0.0, 0.0, 0.0); | ||
9 | } | ||
10 | } | ||
11 | |||
12 | molecule{ | ||
13 | name = "Na+"; | ||
14 | tim | 2489 | |
15 | chrisfen | 2216 | atom[0]{ |
16 | type = "Na+"; | ||
17 | position(0.0, 0.0, 0.0); | ||
18 | } | ||
19 | } | ||
20 | |||
21 | tim | 2489 | |
22 | chrisfen | 2174 | 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 | 2727 | electrostaticSummationMethod = "shifted_force"; |
36 | electrostaticScreeningMethod = "damped"; | ||
37 | dampingAlpha = 0.20; | ||
38 | chrisfen | 2174 | 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; |