# | Line 8 | Line 8 | ensemble = NVE; | |
---|---|---|
8 | ||
9 | initialConfig = "./tap.in"; | |
10 | ||
11 | < | ensemble = NVE; |
12 | < | forceField = "WATER"; |
13 | < | useReactionField = "false"; |
11 | > | ensemble = NVT; |
12 | > | forceField = "DUFF"; |
13 | > | electrostaticSummationMethod = "none"; |
14 | dielectric = 80.0; | |
15 | cutoffRadius = 9.0; | |
16 | switchingRadius = 7.7; | |
# | Line 22 | Line 22 | runTime = 5e3; | |
22 | tauBarostat = 1e4; | |
23 | ||
24 | dt = 2.0; | |
25 | < | runTime = 5e3; |
25 | > | runTime = 2.5e4; |
26 | useInitialTime = "false"; | |
27 | useInitialExtendedSystemState = "false"; | |
28 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |