[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

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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