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.
Sasa
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