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