Revision: | 2489 |
Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 9 months ago) by tim |
File size: | 471 byte(s) |
Log Message: | remove deprecated keywords from samples |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | tim | 2489 | |
4 | gezelter | 1490 | component{ |
5 | type = "SSD"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./ssd.in"; | ||
10 | |||
11 | gezelter | 1705 | ensemble = NVE; |
12 | chrisfen | 2326 | forceField = "DUFF"; |
13 | chrisfen | 2338 | electrostaticSummationMethod = "none"; |
14 | gezelter | 1490 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; | ||
16 | switchingRadius = 7.8; | ||
17 | chrisfen | 2423 | switchingFunctionType = "fifth_order_polynomial"; |
18 | gezelter | 1490 | |
19 | |||
20 | tim | 2489 | |
21 | gezelter | 1490 | targetTemp = 300; |
22 | targetPressure = 1.0; | ||
23 | |||
24 | tauThermostat = 1e3; | ||
25 | tauBarostat = 1e4; | ||
26 | |||
27 | dt = 2.0; | ||
28 | gezelter | 2258 | runTime = 1e5; |
29 | gezelter | 1490 | |
30 | chrisfen | 2152 | //tempSet = "true"; |
31 | //thermalTime = 200; | ||
32 | gezelter | 2258 | sampleTime = 1000; |
33 | statusTime = 10; |