> I keep getting shake errors even when i heat the structure slowly
> using NMR constraints.
Have you tried looking at a movie of the trajectory (mdcrd file, e.g.
with VMD) to see where the problem spot is? Then you can focus on the
parameterization of the atom(s) in question.
Bill
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Received on Thu Sep 23 2010 - 13:00:05 PDT
