[gmx-developers] fatal error in g_chi

[Berk Hess]

Hi,

I filed a bugzilla, so we don't forget to fix this for 4.5.2.
Since Mark mentioned he has a fix, I assigned it to him.

Berk

On 09/21/2010 10:56 AM, Mark Abraham wrote:
>
>
> ----- Original Message -----
> From: Carlo Camilloni <carlo.camilloni at gmail.com>
> Date: Tuesday, September 21, 2010 18:45
> Subject: [gmx-developers] fatal error in g_chi
> To: gmx-developers at gromacs.org
>
> > Dear Gromacs Developers, 
> >
> > while using the g_chi tool in gromacs 4.5.1 I got
> > this error:
> >
> > Fatal error:
> > Library file in current dir nor  not found aminoacids.datin your
> GMXLIB path.
> > For more information and tips for troubleshooting, please check the
> GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> >
> > other tools, I tested grompp, pdb2gmx, editconf, genbox and g_gyrate,
> work fine, and my GMXLIB variable
> > points to the /wheregromacsis/share/gromacs/top dir of gromacs.
>
>
> Yes, g_chi is buggy because when GROMACS shifted to the use of
> residuetypes.dat, this tool was not updated. I do have half a fix
> lying around, and will see what its status is tomorrow.
>
> Mark 

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