On Wed, Mar 21, 2018, david stephen wrote:
> I need to run parmchk for Fe atom, unfortunately PHARMCHK.DAt file is
> not updated with Fe atom, kindly help me in this issue.
Antechamber and parmchk2 do not work for metal ions (as you found). You
might want to look at the pySMST code to generate force fields for
metals.
....dac
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Received on Wed Mar 21 2018 - 08:00:03 PDT
