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: [EMAIL PROTECTED]
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