[gmx-users] Heme topology
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.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users