Revision: | 2174 |
Committed: | Tue Apr 12 20:56:46 2005 UTC (19 years, 5 months ago) by chrisfen |
File size: | 471 byte(s) |
Log Message: | added quadrupole sample |
# | User | Rev | Content |
---|---|---|---|
1 | chrisfen | 2174 | #include "water.md" |
2 | |||
3 | nComponents = 2; | ||
4 | component{ | ||
5 | type = "SSD_E"; | ||
6 | nMol = 500; | ||
7 | } | ||
8 | component{ | ||
9 | type = "Cl-"; | ||
10 | nMol = 1; | ||
11 | } | ||
12 | |||
13 | initialConfig = "./ssdCl.in"; | ||
14 | |||
15 | ensemble = NVT; | ||
16 | forceField = "DUFF"; | ||
17 | useReactionField = "false"; | ||
18 | dielectric = 80.0; | ||
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; |