Hi Prasanth,
Here 1 does not mean the charge of the metal, it just means the sequence of the residue inside the metal site.
I think your mcpbpy_parmed.in file is fine. You can try to see whether it works.
Hope it helps,
Pengfei
> On Feb 1, 2019, at 4:58 AM, Prasanth G, Research Scholar <prasanthghanta.sssihl.edu.in> wrote:
>
> Dear all,
>
> I am following the mcpb.py tutorial for a nonheme IRON containing protein.
> I have submitted the files for gaussian job.
>
> can someone tell me, where to find ambmask of iron. According to the
> tutorial, i will have to make a mcpbpy_parmed.in with the same.
>
> I am guessing, it should be FE1.
> In this case, does 1 denote the charge of the metal or is it just a
> representation of the iron (as ion).
>
> should the mcpbpy_parmed.in read this way?
>
> printBonds :FE1
> printAngles :FE1
> printDihedrals :FE1
> printDetails :FE1
>
> Thank you.
>
> --
> Regards,
> Prasanth.
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Received on Tue Feb 05 2019 - 08:30:05 PST
