[Xplor-nih] error message

[Marco Roeben]

Thank you very much for the hints, to both of you!


On Friday 15 June 2007 20:45, John Kuszewski wrote:

> Did you forget to include some intermolecular NOEs?

Indeed I had some troubles with weird numbers in my NOE file. That's fixed now 
and I didn't had this error again.


> Take a look at the energies reported by xplor during your dynamics
> trajectory.  Is one term
> very large?  Is the IVM taking extremely short timesteps?  That might
> put you on the right track.

Is there an easy way to write the energies during the dynamic e.g. in a csv 
file? So it would become very easy to make a graph out of them. One of the 
molecular modelling guys here asked me this also a few days ago.


regards
Marco

-- 
Dipl. Chem. Marco Röben
Leibniz-Institut für Molekulare Pharmakologie Berlin (FMP)
Abt.: NMR-unterstützte Strukturforschung
Robert-Rössle-Str. 10
D-13125 Berlin
Tel: 030-94793224
Fax: 030-94793169
mail: roeben at fmp-berlin.de
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