[gmx-users] Heme topology

Justin Lemkul jalemkul at vt.edu
Mon Apr 30 13:42:00 CEST 2018

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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