Revision: | 2423 |
Committed: | Fri Nov 11 15:21:25 2005 UTC (18 years, 9 months ago) by chrisfen |
File size: | 504 byte(s) |
Log Message: | playing with switching functions again |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | nComponents = 1; |
4 | component{ |
5 | type = "SSD"; |
6 | nMol = 256; |
7 | } |
8 | |
9 | initialConfig = "./ssd.in"; |
10 | |
11 | ensemble = NVE; |
12 | forceField = "DUFF"; |
13 | electrostaticSummationMethod = "none"; |
14 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; |
16 | switchingRadius = 7.8; |
17 | switchingFunctionType = "fifth_order_polynomial"; |
18 | |
19 | density = 0.0334; |
20 | |
21 | targetTemp = 300; |
22 | targetPressure = 1.0; |
23 | |
24 | tauThermostat = 1e3; |
25 | tauBarostat = 1e4; |
26 | |
27 | dt = 2.0; |
28 | runTime = 1e5; |
29 | |
30 | //tempSet = "true"; |
31 | //thermalTime = 200; |
32 | sampleTime = 1000; |
33 | statusTime = 10; |