[gmx-users] Hard Wall Boundary

Justin Lemkul jalemkul at vt.edu
Wed Aug 5 22:12:28 CEST 2015

On 8/5/15 3:39 PM, ANAND AMITKUMAR Dharia wrote:
> I understand the solver is more straightforward with the periodic boundary
> condition. However, I want to know if it is possible to implement hard wall
> boundaries to restrict the protein motion. This will be much more
> representative of our model than the periodic approach we have been
> currently using for simulations.

Walls along z are already implemented 
(http://manual.gromacs.org/online/mdp_opt.html#walls) so you can probably extend 
them to all 3 dimensions if so desired.



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