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

Juergen Haas jhaas at gwdg.de
Fri Mar 9 10:51:06 CET 2007

> 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 

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 Haas, PhD
 Max-Planck-Institute for Biophysical Chemistry
 Theoretical and Computational Biophysics Department
 Am Fassberg 11
 D-37077 Goettingen
 Tel. +49-(0)-551-2012313

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