[Xplor-nih] error message
Marco Roeben
roeben at fmp-berlin.de
Mon Jun 18 07:38:02 EDT 2007
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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