[gmx-users] Protein-ligand contact maps

Patricia Jones jonespatricia322 at gmail.com
Sun Apr 17 09:58:47 CEST 2016

Hello Dear Users

I am using Gromacs 5.0 for protein-ligand simulation. After completing 50
ns MD following Justin's tutorial, I have used gmx_mdmat for protein
residue contact matrix. Now, I want to use this command for protein-ligand
atom contacts. Is this possible using mdmat? or is there any other way
because I have seen some research groups have given contact maps between
protein side chain atoms and ligand heavy atoms.

Best Wishes
Patricia Jones

More information about the gromacs.org_gmx-users mailing list