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

[Berk Hess]

Juergen Haas wrote:

>>Line 166 is for the ensemble averaging code.
>>Are you really using ensemble averaging?
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>at least I intend to;-) -multi
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>>I don't see what could go wrong around that line.
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>neither do I
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>>The best thing would be to compile Gromacs with CFLAGS=-g
>>and run in the debugger.
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>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?
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>>I don't undertand this last line.
>>How do you mean restraints originating from four atoms?
>>Orientations restraints only work on atom pairs.
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>sorry my bad...
>I am talking about pairs of distance restraints, so the word 'constraints' was 
>wrong...
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>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...)
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>there are no orientational restraints involved in the problem.
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>Juergen
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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.