[gmx-users] Did -ndec stop working in 2016 releases?

Caro Miguel miguel.caro at aalto.fi
Fri Jul 21 23:17:48 CEST 2017

Thanks, that clarifies it (my bad!).

Dr. Miguel Caro
Postdoctoral researcher
Department of Electrical Engineering and Automation, and
COMP Centre of Excellence in Computational Nanoscience
Aalto University, Finland
Email: mcaroba at gmail.com
Work: miguel.caro at aalto.fi
Website: http://mcaroba.dyndns.org
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Justin Lemkul <jalemkul at vt.edu>
Sent: 22 July 2017 00:14:10
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Did -ndec stop working in 2016 releases?

On 7/21/17 5:11 PM, Caro Miguel wrote:
> Hello,
> I am trying to extract trajectory data with more decimal places than the standard. I have been using gmx trjconv with the -ndec option to do this in the past. I am now using the 2016.3 release and the following command:
> gmx trjconv -f md.trr -s md.tpr -o traj.gro -ndec 5
> gives me a traj.gro file with only 3 decimal places, which is the default. I have also tested the 2016.1 release and I experience the same problem. Gromacs 5.1.4 behaves as expected.
> Apparently trjconv understands -ndec since it's telling me "Setting output precision to 1e-05 (nm)", but the output .gro file is missing more decimal digits. Is this a (known) bug or should I be looking for problems with my installation?

This is by design.  Release notes are the first port of call!




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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