<div dir="ltr">Hi,<div><br></div><div>thanks for making a patch and wanting to contributing it to Gromacs! We prefer to receive patches through <a href="http://gerrit.gromacs.org">gerrit.gromacs.org</a> and bug reports through <a href="http://redmine.gromacs.org">redmine.gromacs.org</a> rather than trough email. It would be great if you don't mind uploading your patch to gerrit.</div>
<div><br></div><div>Roland<br><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Apr 8, 2014 at 11:11 AM, Carlo Camilloni <span dir="ltr"><<a href="mailto:carlo.camilloni@gmail.com" target="_blank">carlo.camilloni@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Gromacs Developers,<br>
<br>
first of all let me thank you for your continuos effort in making Gromacs better!<br>
<br>
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),<br>
these are all about noe calculation:<br>
<br>
first of all the average noe is calculated over the wrong number of frames;<br>
second the input file for equivalent atoms is wrongly documented in the help section<br>
third equivalent CH3 groups are not always correctly identified and<br>
last there is bug again in the equivalent atoms function<br>
<br>
all the above bugs are corrected in the enclosed patch.<br>
<br>
Hope this helps.<br>
<br>
Best,<br>
Carlo<br>
<br>
<br>
<br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309
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