[gmx-developers] gmx_rmsdist bugs

[Szilárd Páll]

On Wed, Apr 9, 2014 at 8:27 PM, Roland Schulz <roland at utk.edu> wrote:
> Hi,
>
> thanks for making a patch and wanting to contributing it to Gromacs! We
> prefer to receive patches through gerrit.gromacs.org

...and to do that all you need to do is to follow three simple steps
described here:
http://www.gromacs.org/Developer_Zone/Git/Gerrit

Cheers,
--
Szilárd

>
> 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
>>
>>
>>
>
>
>
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>
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