[gmx-users] COM pulling

Justin Lemkul jalemkul at vt.edu
Wed Aug 16 17:55:06 CEST 2017

On 8/16/17 3:40 AM, Naba wrote:
> Dear users,
> Please let me know whether it is feasible and relevant or not if I use COM
> pulling for mechanical unfolding of proteins. More specifically, whether I
> can define the two group within the same molecule !!

You can define groups of any atoms, and you can do exactly what you 
propose with the pull code.  People do it all the time.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

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


More information about the gromacs.org_gmx-users mailing list