[AMBER] WHere do I modify the charge of a standard residue?

From: David Sáez <davidsaez.udec.cl>
Date: Wed, 2 Oct 2019 10:42:54 -0300

Dear Amber community,

I am setting up a system containing iron-sulfur clusters. In the force
field proposed to describe this structure, the authors give new charges for
the surrounding cysteine residues.
In order to satisfy this charge modification, is it ok if I prepare my
topology in the normal way, and then manually change the atomic charges of
the cysteines in the .prmtop file? Or do I have to create new residues for
each CYS?

Thanks in advance!
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Received on Wed Oct 02 2019 - 07:00:03 PDT
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