[gmx-users] Warning: Short Bond pdb2gmx (Justin Lemkul)

Justin Lemkul jalemkul at vt.edu
Sat May 2 14:25:27 CEST 2020

On 5/2/20 8:21 AM, Sadaf Rani wrote:
> Dear Justin
> I want to get the equilibrium value for bond, angle and dihedral restraints
> to use in free energy calculation as mentioned in:-
> https://pubs.acs.org/doi/abs/10.1021/jacs.6b11467
> Looking forward to your kind suggestions, please.

You can compute all geometric properties from a simulation using gmx 
distance, gmx angle, etc.



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


More information about the gromacs.org_gmx-users mailing list