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: [email protected] www: http://schwieters.org/cds phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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