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 - 05:30:02 PDT
