hello. I am not sure if this works or where this goes but I am hoping for the best!
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. I think for these iron-sulfur clusters I have to work with a bonded model.
I am more familiar with OpenMP, so ideally id just turns the parameters from the paper into an XML file and then just load the parameters like that.
Any help is greatly appreciated,
thank you in advance
David
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Received on Thu Aug 26 2021 - 10:00:03 PDT
