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

[Mark Abraham]

In addition to others' suggestions, you also have the option of writing /
converting to .gro, which already has flexible precision for the coordinate
fields. Use the -prec output option if needed.

Mark
On Mar 18, 2014 12:00 AM, "Justin Lemkul" <jalemkul at vt.edu> wrote:

>
>
> 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
>
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