[gmx-users] Ions drifting

Justin Lemkul jalemkul at vt.edu
Thu Dec 18 11:53:13 CET 2014

On 12/17/14 11:47 PM, jani vinod wrote:
> Dear Johnny,
> I  want to make the Na or Cl- ion always stay with the protein.
> I tried -pbc mol option ans selecting group as Protein_ion but it didn't
> work.

This should be simple to do with trjconv -center -pbc mol -ur compact

Choose Protein for centering and System for output.



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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