Hello Luca-- > > I am a PhD student at the University of Zurich and i am doing a structural > calculation for a small peptide based solely on NOEs. > For the refinement step, i wanted to use the two python scripts fold.py and > refine.py (i attached them). > Since i only have NOEs, i had to adapt the scripts by removing terms > corresponding to RDCs, etc. > However, i was never able to get a useful result from it and don't know what > else > to try. > Either the script did not run or the sort energy in the output was equal to > zero. >
I believe these scripts should be sufficient, but I wonder how many long range (between amino acids more distant than 5 residues apart) for each residue in your peptide. You will likely need somewhat more than 1 per residue to get something at all well-defined. I have happy to look into the issue further if you would like. best regards-- Charles ######################################################################## To unsubscribe from the XPLOR-NIH list, click the following link: http://list.nih.gov/cgi-bin/wa.exe?SUBED1=XPLOR-NIH&A=1
