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

From: David Case <>
Date: Wed, 2 Oct 2019 18:48:03 +0000

On Wed, Oct 02, 2019, David Sez wrote:
>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?

Manually changing the charges in the prmtop file (probably by using ParmEd)
should be fine.


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Received on Wed Oct 02 2019 - 12:00:02 PDT
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