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 R?ben Leibniz-Institut f?r Molekulare Pharmakologie Berlin (FMP) Abt.: NMR-unterst?tzte Strukturforschung Robert-R?ssle-Str. 10 D-13125 Berlin Tel: 030-94793224 Fax: 030-94793169 mail: roeben at fmp-berlin.de -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/pgp-signature Size: 189 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20070618/32d5037c/attachment-0001.bin
