[gmx-users] How to install a new force-field?
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,
> I could not find a99SB-disp and CHARMM36m.
> 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.
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
More information about the gromacs.org_gmx-users