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

Justin Lemkul jalemkul at vt.edu
Thu Jan 4 14:44:01 CET 2018

On 1/4/18 8:41 AM, MD wrote:
> Hi Gromacs folks,
> I was using atb to generate topology files for my ligands and modified
> amino acid and needed to change the atom types from atb output to make them
> consistent with charmm, the force field I used, since I need to include a
> modified amino acid.
> I wonder if there is a way to change all the atom types systematically and
> automatically or it is the only way to change them manually?

You can't combine anything from ATB (which is for the united-atom GROMOS 
force field) with CHARMM. Mixing and matching force fields is 
fundamentally invalid because they all rely on different assumptions, 
functional forms, etc.



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


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