Revision: | 2220 |
Committed: | Thu May 5 14:47:35 2005 UTC (19 years, 4 months ago) by chrisfen |
File size: | 493 byte(s) |
Log Message: | OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it... |
# | User | Rev | Content |
---|---|---|---|
1 | gezelter | 1490 | #include "water.md" |
2 | |||
3 | nComponents = 1; | ||
4 | component{ | ||
5 | type = "SSD_E"; | ||
6 | nMol = 256; | ||
7 | } | ||
8 | |||
9 | initialConfig = "./ssde.in"; | ||
10 | |||
11 | ensemble = NVE; | ||
12 | forceField = "WATER"; | ||
13 | useReactionField = "false"; | ||
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 | chrisfen | 2220 | runTime = 5e3; |
26 | gezelter | 1490 | useInitialTime = "false"; |
27 | useInitialExtendedSystemState = "false"; | ||
28 | |||
29 | //tempSet = "true"; | ||
30 | //thermalTime = 10; | ||
31 | chrisfen | 2220 | sampleTime = 100; |
32 | statusTime = 10; |