On Fri, Oct 16, 2020, SATYAJIT KHATUA wrote:
>
>Yes, the water molecule is occupying one of the ligand-binding sites of the
>tetra-coordinated zinc ion. So, should I have to retain it?
Yes. I was hoping that my earlier reply would be helpful:
>
>Basically, if a water is "sructured" (likely to stay in one place),
>you should retain it, i.e. treat it as part of the protein, not part of
>the solvent.
Maybe the word "likely" was confusing: just look at your trajectory and
see what happens to the water molecules you are interested in.
....dac
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Received on Fri Oct 16 2020 - 05:30:02 PDT
