[gmx-users] Analysis of trajectory form Gromacs 5.1.2. in Gromacs 5.0.4

König, Melanie melanie.koenig at rwth-aachen.de
Wed Apr 20 15:01:53 CEST 2016

Thank you Justin for your quick reply. 

Like you suggested, I built a new .tpr file with 5.0.4 and everything worked fine.


Von: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> im Auftrag von Justin Lemkul <jalemkul at vt.edu>
Gesendet: Mittwoch, 20. April 2016 13:27
An: gmx-users at gromacs.org
Betreff: Re: [gmx-users] Analysis of trajectory form Gromacs 5.1.2. in Gromacs 5.0.4

On 4/20/16 7:25 AM, König, Melanie wrote:
> Dear all,
> I ran the MD simulation of my system on a  cluster using the new Gromacs version 5.1.2. I  want to analyse the trajectory on my computer with Gromacs tools from version 5.0.4. No matter which tool I use, a problem occurs. Gromacs tries to read the md.tpr file but gives an error
> Reading file md.tpr, VERSION 5.1.2 (single precision)
> Reading file md.tpr, VERSION 5.1.2 (single precision)
> Segmentation fault: 11
> I do not want to change my local Gromacs version as I use the tool g_distMat to calculate contact frequencies between two groups. As far as I know there is no tool in the new version that can do this job. Maybe there is a possibility to convert the MD files created with a new version?

You just need to build a new .tpr with 5.0.4; trajectory format has not changed.

In general, do not expect to analyze new files with old software.  GROMACS is
backwards-compatible, but not forward-compatible.



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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