[gmx-developers] gmx_rmsdist bugs

[Carlo Camilloni]

Dear Gromacs Developers,

first of all let me thank you for your continuos effort in making Gromacs better!

Using g_rmsdist to back calculate noes I have found a set of bugs (v. 4.5.x/4.6.x as far as I know),
these are all about noe calculation:

first of all the average noe is calculated over the wrong number of frames;
second the input file for equivalent atoms is wrongly documented in the help section
third equivalent CH3 groups are not always correctly identified and
last there is bug again in the equivalent atoms function

all the above bugs are corrected in the enclosed patch.

Hope this helps.

Best,
Carlo



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