[gmx-developers] Nr of graph edges per atom and distance restraints

Berk Hess hessb at mpip-mainz.mpg.de
Fri Mar 9 11:09:24 CET 2007


Juergen Haas wrote:

>>Line 166 is for the ensemble averaging code.
>>Are you really using ensemble averaging?
>>    
>>
>at least I intend to;-) -multi
>  
>
>>I don't see what could go wrong around that line.
>>    
>>
>neither do I
>  
>
>>The best thing would be to compile Gromacs with CFLAGS=-g
>>and run in the debugger.
>>    
>>
>that's how I got the line:-)
>but before going deeper into that I thought I might ask whether the general 
>idea of using so many pairs of distance restraints originating from 4 atoms 
>is alright?
>  
>
>>I don't undertand this last line.
>>How do you mean restraints originating from four atoms?
>>Orientations restraints only work on atom pairs.
>>    
>>
>sorry my bad...
>I am talking about pairs of distance restraints, so the word 'constraints' was 
>wrong...
>
>there are pairs of distance restraints originating from four atoms (distances 
>obtained from Paramagnetic relaxation data, which show the effects of a 
>spinlabel on one residue on all others...)
>
>there are no orientational restraints involved in the problem.
>
>Juergen
>
>  
>
To get things right,
you are using only distance restraints, no orientation restraints
and you get a segfault around line 166 or orires.c, not disre.c ??

Berk.




More information about the gromacs.org_gmx-developers mailing list