Revision: | 2489 |
Committed: | Tue Dec 6 16:49:59 2005 UTC (18 years, 9 months ago) by tim |
File size: | 488 byte(s) |
Log Message: | remove deprecated keywords from samples |
# | Content |
---|---|
1 | #include "water.md" |
2 | |
3 | |
4 | component{ |
5 | type = "TIP3P"; |
6 | nMol = 1000; |
7 | } |
8 | |
9 | initialConfig = "./tp3.in"; |
10 | |
11 | ensemble = NVT; |
12 | forceField = "DUFF"; |
13 | electrostaticSummationMethod = "none"; |
14 | dielectric = 80.0; |
15 | cutoffRadius = 9.0; |
16 | switchingRadius = 7.7; |
17 | |
18 | |
19 | |
20 | targetTemp = 200; |
21 | targetPressure = 1.0; |
22 | |
23 | tauThermostat = 1e3; |
24 | tauBarostat = 5e3; |
25 | |
26 | dt = 2.0; |
27 | runTime = 1e4; |
28 | useInitialTime = "false"; |
29 | useInitialExtendedSystemState = "false"; |
30 | |
31 | //tempSet = "true"; |
32 | //thermalTime = 10; |
33 | sampleTime = 100; |
34 | statusTime = 2; |