[gmx-users] Partial charges QM to GROMACS

Justin A. Lemkul jalemkul at vt.edu
Fri Jul 11 15:55:55 CEST 2008

Quoting nahren manuel <meetnahren at yahoo.com>:

> Dear Gromacs Users,
> 1. I calculated the partial charges of my ligand using QM. Since GROMACS
> ignores the non-polar hydrogen, is it a good approximation to include the
> charges as it is from QM method to my ligand heavy atoms ?.

Gromacs does no such thing!  What you're referring to is the *Gromos* force
field, which is an entirely separate idea.

There are all-atom force fields for use with Gromacs - OPLS, Amber, and even
CHARMM, if you're adventurous :-)  What you need to be concerned with is
whether or not these QM charges and methodology are compatible with your force
field of choice.

> 2.  should i adjust that partial charges , If so how to do the same?

See above.


> regards,
> nahren


Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list