[gmx-users] simulation of heme along with h2o2
jalemkul at vt.edu
Wed Feb 18 16:45:31 CET 2015
On 2/18/15 9:18 AM, Sanchaita Rajkhowa wrote:
> Dear all, I am trying to simulate a heme containing protein in high
> concentration (having hydrogen peroxide). However, I do not know which
> forcefield to use. Heme has forcefield in gromos96 but not the forcefield
> of H2O2? Will generating .itp files for H2O2 from swissparam work? Please
SwissParam creates CHARMM-compatible parameters, so no, you can't mix those with
GROMOS. CHARMM supports heme, but you have to clean up a lot of auto-generated
angles and dihedrals that don't belong.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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