[gmx-developers] gmx_rmsdist bugs

Roland Schulz roland at utk.edu
Wed Apr 9 20:27:36 CEST 2014


thanks for making a patch and wanting to contributing it to Gromacs! We
prefer to receive patches through gerrit.gromacs.org and bug reports
through redmine.gromacs.org rather than trough email. It would be great if
you don't mind uploading your patch to gerrit.


On Tue, Apr 8, 2014 at 11:11 AM, Carlo Camilloni
<carlo.camilloni at gmail.com>wrote:

> 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

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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