[gmx-developers] gmx_rmsdist.c bug in analyze_noe_equivalent

[Carlo Camilloni]

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