[gmx-users] Re: Any ways to read/convert .g96 file format and keep the precision? Or any way to give accurate coordinates?

[Justin Lemkul]

On 7/17/12 12:51 PM, Markus Kaukonen wrote:
>> Convert the .g96 file to .trr format.  Double precision may be necessary and
>> will certainly give the greatest possible accuracy.
>> -Justin
> I try
>> trjconv -f gromacs.g96 -o test.trr
> and get
>> Program trjconv, VERSION 4.5.5
>> Source code file: /build/buildd/gromacs-4.5.5/src/gmxlib/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
> Is there some other way to convert format (g96 -> trr)?

Not to my knowledge.  Among other things, that's what trjconv is designed for.

> Or any other easy way to give accurate coordinates?

Not to my knowledge.

> Or do I have a too old version of gromacs (4.5.5) ?

4.5.5 is the newest version, and the inability to read .g96 is still present in 
the latest development code.  I suspect no one has had a need for .g96 format in 
quite some time, so it has been ignored.  The issue will certainly remain 
unaddressed until you or someone else posts a feature request on 
redmine.gromacs.org.  I don't know if it will be fixed before the 4.6 release 
(whenever that is) due to a feature freeze that has been in place for quite some 
time.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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