[gmx-users] Heme topology

[Justin Lemkul]

On 4/30/18 1:18 AM, Ragothaman Yennamalli wrote:
> We have a heme for which PRODRG does not generate the topology file, as Fe
> atom is not supported.
>
> Is there an alternative for generating topology file for Heme molecule?

GROMOS and CHARMM force fields support heme without any additional 
parametrization work. Check the .rtp files.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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