[gmx-users] atom types consistency between atb and charmm

Justin Lemkul jalemkul at vt.edu
Fri Jan 5 00:06:18 CET 2018

On 1/4/18 12:20 PM, MD wrote:
> Hi Justin,
> Then what would be the solution if I need to add a modified amino acid in
> merged.rtp and ffbonded.itp I wonder? My amino acid will have a fairly
> large ligand covalently bonded with.

I've expounded upon CHARMM parametrization tools and methodology many 
times on this mailing list. Please search the archive to avoid me having 
to type out a long thesis that I've already posted many times before :)



Justin A. Lemkul, Ph.D.
Assistant Professor
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 mailing list