On Thu, Jul 24, 2014, Marc van der Kamp wrote:
>
> I noticed that in amino14ipq.lib (distributed with AmberTools14), the
> charges of the CYM residue (deprotonated CYS, so formal charge -1) are the
> same as for CYX, i.e. the overall net charge is zero:
Thanks for the pointer. There is, indeed, no parameterization for CYM in
ff14ipq, so that residue should not be in the library file.
....dac
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Received on Thu Jul 24 2014 - 06:30:03 PDT
