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