Hello,
If it can help, you will find in the supporting information of
http://dx.doi.org/10.1002/prot.24991 some parameters and some leap input
files for a protein iron-sulfer cluster.
Good luck!
Gerald.
On Fri, Aug 27, 2021 at 9:09 PM David A Case <dacase.chem.rutgers.edu>
wrote:
> On Thu, Aug 26, 2021, Patsch David (patc) wrote:
> >
> >I am pretty new to MD and seriously stuck with parametrizing an
> iron-sulfur
> >cluster. I saw an old thread on this mailing list(which is why i
> >subscribed) that suggested using the parameters described in this paper:
> >https://doi.org/10.1021/ci400718m
> >
> >however, it is completely beyond me how to make use of that.
>
> You might write to the authors to get more information. As far as I can
> see, the paper (and supporting information) only give bond stretching
> parameters, with no information on angles or torsions. Partial charges are
> provided, but Lennard-Jones information seems to be missing. The authors
> might have Amber library and frcmod files available.
>
> You might also want to say what kind of iron-sulfur cluster you are trying
> to model. That might prompt some more replies.
>
> ....dac
>
>
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Received on Fri Aug 27 2021 - 06:00:02 PDT
