[gmx-users] Problems with Ion
jalemkul at vt.edu
Thu Nov 20 02:07:08 CET 2014
On 11/19/14 4:30 PM, Fábio Filippi Matioli wrote:
> Hello, I have a new problem today with gromacs.
> After the mdrun,
> the gromcas generate a after.gro, that its the protein after the MD. But
> on this file the CA ions its in different positions when compared with
> the movie generated on VMD using the after and the .trr, fixed the jump
> box using the trjconv.
> I would like to generate a pdb with the last frame of the MD's movie
> Can you help me please?
Invoking trjconv with complex systems is a multi-step process. Start with the
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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