[gmx-users] How to delete Zinc atom from .xtc and .gro files

[Justin Lemkul]

On 1/12/16 9:32 AM, Hassan Aaryapour wrote:
> Dear Gromacs Users,
> How can I remove Zinc atoms from .xtc and .gro files after MD simulation.

Use trjconv with a suitable index group containing only the atoms you want to keep.

-Justin

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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
http://mackerell.umaryland.edu/~jalemkul

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