[gmx-users] How to install a new force-field?

Justin Lemkul jalemkul at vt.edu
Sun Dec 23 15:46:27 CET 2018

On 12/23/18 9:38 AM, ZHANG Cheng wrote:
> Dear Gromacs users,
> In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask
> 1) What is the latest officical website to download them?
> At this website,
> http://www.gromacs.org/Downloads/User_contributions/Force_fields
> I could not find a99SB-disp and CHARMM36m.

CHARMM36m: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

> 2) How to install them?
> Is there a step-by-step instruction for the installation?

Just put the force field directory (suffixed with .ff) in $GMXLIB or the 
working directory. There's no "installation" needed, per se.



Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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