[gmx-users] regarding confout.gro
jalemkul at vt.edu
Tue Oct 14 13:55:39 CEST 2014
On 10/14/14 12:31 AM, RINU KHATTRI wrote:
> hello gromacs user i am working on protein ligand complex with popc membrane
> i am running production md in extended time (40 ns) i got some file i
> am using -noappend option i got confout.gro file in each extended time
> what is the use of this file if i want see my protein or ligand are in
> proper place this confout.gro is sufficient of i have to see traj
The confout.gro file is simply the last snapshot of the simulation interval.
Whether or not it is reflective of the dynamics during that interval is unknown
without doing analysis and simple visualization.
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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