[gmx-users] pbc off

Justin Lemkul jalemkul at vt.edu
Wed Oct 30 16:51:54 CET 2013

On 10/30/13 11:42 AM, jwillcox at andrew.cmu.edu wrote:
> Hey everyone,
> If I ran my simulations with periodic boundary conditions, is there a way
> in Gromacs to get a trajectory file tracking the diffusion of the
> molecules in the first time frame (i.e. not allow them to exit one side of
> the box and reenter the other side)?

trjconv -pbc nojump



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

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


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