[gmx-users] Output frames within a defined distance range

Justin Lemkul jalemkul at vt.edu
Thu Aug 6 14:04:11 CEST 2015

On 8/6/15 3:56 AM, Nash, Anthony wrote:
> Hi all,
> I¹m hoping to avoid putting together a simple script. Is there an option
> in Gromacs 5+ to only output frames from a trajectory if a certain
> criteria is meet? In this case, I only want the frames from a trajectory
> if the carbon-alpha of a particular GLY residue is within 0.8 - 1 nm of a
> zinc ion.

I think this is what gmx trjconv -drop -dropover/-dropunder does.  I have never 
tried it, though.



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


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