[gmx-users] Adding custom residue to Charmm FF in Gromacs

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 23 21:34:35 CET 2010

Quoting César Ávila <clavila at gmail.com>:

> Hi,
> I would like to add topology and parameter information for a custom residue
> to the CHARMM forcefield on GROMACS 4.5.3. Which are the files that I should
> edit for this? Should I also perform some units conversion?

The .rtp and perhaps .hdb (if you need hydrogen reconstruction) are what you
likely need to modify.  If you need to introduce new atom types, then you'll
need to modify almost everything else, as well.  Unit conversion will depend on
what type of parameters you have and in what units.  See Chapter 2 of the manual
for required units.


> Thanks
> Cesar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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