Revision: | 2392 |
Committed: | Sun Oct 23 21:06:42 2005 UTC (18 years, 10 months ago) by chrisfen |
File size: | 515 byte(s) |
Log Message: | reaction field now works for charges |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "SPCE"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./spce.in"; |
10 | |
11 | ensemble = NVE; |
12 | forceField = "DUFF"; |
13 | //electrostaticSummationMethod = "reaction_field"; |
14 | //dielectric = 80.0; |
15 | cutoffRadius = 9.0; |
16 | switchingRadius = 7.7; |
17 | |
18 | targetTemp = 300; |
19 | targetPressure = 1.0; |
20 | |
21 | tauThermostat = 1e3; |
22 | tauBarostat = 1e4; |
23 | |
24 | dt = 2.0; |
25 | runTime = 5e2; |
26 | useInitialTime = "false"; |
27 | useInitialExtendedSystemState = "false"; |
28 | |
29 | //tempSet = "true"; |
30 | //thermalTime = 10; |
31 | sampleTime = 100; |
32 | statusTime = 2; |