[gmx-users] pbc off

[Justin Lemkul]

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

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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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