Re: [AMBER] iron-sulfur clusters parameters

From: David A Case <>
Date: Fri, 27 Aug 2021 08:08:15 -0400

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:
>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.


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Received on Fri Aug 27 2021 - 05:30:02 PDT
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