Revision: | 2970 |
Committed: | Wed Aug 2 19:40:39 2006 UTC (18 years, 1 month ago) by gezelter |
File size: | 468 byte(s) |
Log Message: | starting change of file formats |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | |
4 | component{ |
5 | type = "SSD_E"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./ssde.in"; |
10 | |
11 | ensemble = NVT; |
12 | forceField = "DUFF"; |
13 | electrostaticSummationMethod = "none"; |
14 | cutoffRadius = 9.0; |
15 | switchingRadius = 7.7; |
16 | |
17 | targetTemp =2.0; |
18 | targetPressure = 1.0; |
19 | |
20 | tauThermostat = 1e3; |
21 | tauBarostat = 1e4; |
22 | |
23 | dt = 2.0; |
24 | runTime = 5e4; |
25 | useInitialTime = "false"; |
26 | useInitialExtendedSystemState = "false"; |
27 | |
28 | //tempSet = "true"; |
29 | //thermalTime = 10; |
30 | sampleTime = 1000; |
31 | statusTime = 10; |