[gmx-users] Dihedral time of circulation

chris.neale at utoronto.ca chris.neale at utoronto.ca
Fri Jan 29 20:22:02 CET 2010

100 fs = 50 timesteps? I doubt it, but then again I have never checked  
and you're talking about a chi3 here, and one that involves a S with  
no hydrogens at that so I guess that it could occur quicker than I  
expected. However, you should avoid talking about "time for one  
rotation" without error bounds here as it's also possible that you are  
seeing some non-equilibrium equilibration to relieve bad contacts in  
your initial structure.

-- original message --

Dear all,

perhaps I have to be more clear:

I made I short MD with OPLSAA/tip4p and PME of Gly-Met-Gly. If I plot  
the CB-CG-SD-CE dihedral on the time scale I get the shortest time for  
a whole rotation of about 100 fs. So, my question is, if this value is  
reasonable or not?

I suppose there must be some experimental data or should I expect this  
time scale.


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