[gmx-users] How can I concatenate multiple g96 configurations into a single trajectory?

[Justin Lemkul]

On 3/17/14, 6:45 PM, Andrew DeYoung wrote:
> Hi Tsjerk,
>
> Thanks so much for your time.  Unfortunately, when I tried to convert a .g96
> configuration to a .trr trajectory, with this command:
>
> trjconv -f conf1.g96 -o conf1.trr
>
> I get this error message:
>
> -------------------------------------------------------
> Program trjconv_d, VERSION 4.5.5
> Source code file: trxio.c, line: 693
>
> Fatal error:
> Reading trajectories in .g96 format is broken. Please use
> a different file format.
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> I am running Gromacs 4.5.5.  Do you know if there is another way to convert
> a .g96 configuration to a .trr trajectory, without using trjconv?
>
> Or do you know if a different version of Gromacs would not have this
> problem?
>

Anything in the 4.6 series or newer should work.  The reading of .g96 was 
disabled in 2011 when there were problems, but then reinstated in late 2012, 
before the release of the first 4.6 beta release.

-Justin

-- 
==================================================

Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

==================================================