Re: Duplicate restraint question

Hello David--

>
> If I give XPLOR-NIH several redundant distance restraints (same atoms
> and the same distance) does XPLOR keep only one of them or all of them.
> I am imagining that if XPLOR-NIH reads the same restraint multiple times
> (possibly due to diagonals or multiple types of experiments) then this
> restraint would be over-represented in the structure calculation leading
> to bias.
>
> So my question is really two-fold:
> 1) Does XPLOR-NIH remove identical distance restraints from the energy
> calculation
>

no.

> 2) If it doesn't, is this practically a problem and should I create a
> non-redundant distance restraint file as input to XPLOR-NIH?
>

It's possible that this could cause a problem, particularly in
pathological cases. Note, however, that if the distance corresponds to
the zero-energy region of the potential term, the redudant terms will also
not contribute to the energy. If there are obvious redundancies I
would reove them.

best regards--
Charles

--
Charles Schwieters     email:   Charles <at> Schwieters.org
                       www:     http://schwieters.org/cds
phone: (301) 402-4914  PGP key: http://schwieters.org/cds/pgp.txt

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