> However, there's no change for proton transfer (ie, GLH --> GLU & proton
> transfer to ligand) by monitoring the corresponding distance variation,
> and it remained stable.
>
> I'm wondering if such thought is reasonable? Could anyone provide me
> with some suggestion or reference?
Why would you expect the proton to be transfered? I don't see in your
input file anything to drive that change. If you are just running a
long MD and expecting to see it happen naturally, be aware that it may
take a *very* long time for it to happen... (if it does at all).
Gustavo.
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Received on Wed May 20 2009 - 14:44:56 PDT
