[gmx-developers] gmx_rmsdist.c bug in analyze_noe_equivalent

[Szilárd Páll]

Hi Carlo,

Thanks for reporting these issues!

I can't confirm the bug(s), but hopefully someone else will do that soon.

However, if can reliably reproduce the issues, you can go ahead and file a
bug report in redmine.gromacs.org. Moreover, if you think you have a fix,
contribution is fully open so you're welcome to submit the patch at
gerrit.gromacs.org.

Cheers,
--
Szilárd


On Thu, Oct 25, 2012 at 5:13 PM, Carlo Camilloni
<carlo.camilloni at gmail.com>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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