[gmx-developers] Re: bug in h-bond constraints for shake?

[David van der Spoel]

On 2011-02-02 23.16, Dan Vanatta wrote:
>
> Michael Shirts<mrshirts<at>  gmail.com>  writes:
>
>> -------------------------------------------------------
>> Program mdrun, VERSION 4.0.99_development_20090927
>> Source code file: invblock.c, line: 79
>>
>> Fatal error:
>> Double entries in block structure. Item 35 is in blocks 1 and 0
>>   Cannot make an unambiguous inverse block.
>> For more information and tips for trouble shooting please check the
>> GROMACS website at
>> http://www.gromacs.org/Documentation/Errors
>> -------------------------------------------------------
>
> Hi,
>
> I'm still running into this issue using gromacs 4.5.2, did anyone ever figure
> out why this was happening?
>
> Best,
> Dan
>
>
>
>
>
Please file a bug on redmine.gromacs.org and upload files necessary to 
reproduce (incl. grompp input).

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se