[gmx-users] protein-ligand

Justin Lemkul jalemkul at vt.edu
Mon Mar 27 22:41:22 CEST 2017

On 3/27/17 4:02 PM, RAHUL SURESH wrote:
> In protein-ligand simulation using charmm36ff, how to generate gro file for
> ligand to add it to the protein gro file?

You don't strictly need a .gro file, since GROMACS can handle PDB and other 
formats, but in short, you can convert between formats easily with editconf.



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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