[gmx-users] Constraint of active site in gromacs
jalemkul at vt.edu
Wed May 6 13:43:42 CEST 2015
On 5/6/15 3:09 AM, Raj D wrote:
> Dear User,
> I would like to constraint the Iron bound active site of the protein in
> octahedral shape in EM and MD steps ... Is there a direct routine to create
> such a constraint in gromacs by feeding information of ligating atoms of
> amino acids with Iron at the center of the octahedral geometry.
What you need are distance restraints, which you will have to write in the
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
More information about the gromacs.org_gmx-users