[gmx-developers] gmx_rmsdist.c bug in analyze_noe_equivalent

[Justin Lemkul]

It would be helpful to post bug reports on redmine.gromacs.org so they don't get 
forgotten.  You can also post patches in the git repository through the 
gerrit.gromacs.org code review system.

-Justin

On 10/25/12 11:13 AM, Carlo Camilloni wrote:
> Dear Developers,
>
> sorry for all the email, I think I found another bug, in the function analyze_noe_equivalent
> the bug is related to the flag -equiv
>
> in the do … while cycle
>
> 	    /* set index for matching atom */
> 	    noe_index[j]=groupnr;
> 	    /* skip matching atom */
>
> should be
>
>
> 	    /* set index for matching atom */
> 	    noe_index[i]=groupnr;
> 	    /* skip matching atom */
>
> so, after the correction of the number of frames and the present one, the program seems to work well.
>
> best,
> Carlo
>
> p.s.: I am using gromacs-4.5.5
>
>

-- 
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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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