[gmx-users] Print Charmm27 parameters

Justin Lemkul jalemkul at vt.edu
Sat Apr 11 22:04:41 CEST 2015

On 4/11/15 7:06 AM, Stavros Chatzieleftheriou wrote:
> Dear all, I am new to Gromacs and I have a simple question. How can I get the
> exact force field parameters used for my .pdb file (i.e. kb and bo for bonded
> terms, kth and tho for angle terms e.t.c.) from Gromacs ? At the topol .itp
> file I can see the connectivity between the atoms but not the rest of the
> information I need. Is there a specific command that I should type?

grompp -pp



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


More information about the gromacs.org_gmx-users mailing list