Dear Prof. Schwieters, I have a question regarding the refinement of protein structures using experimental pseudo contact shifts. I have downloaded the sample calculation from the website:
http://www.postgenomicnmr.net/SW/PARArestraints.html However, convergence of the tensor parameters is not reached when I run the unmodified sample script. It appears as if only the first iteration of the tensor parameters is performed. After the first iteration, the tensor parameters remain approximately constant. The result of the first iteration varies with the initial values of the tensor parameters. This shows that convergence has not been reached after one iteration. Do you have a possible solution to this problem? Looking forward to hearing from you at your earliest convenience. Sincerely yours, Malene Ringkj?bing Jensen -- Malene Ringkj?bing Jensen, M.Sc. Phone: (+45) 35320312 Biophysical NMR Group Fax: (+45) 35320322 Physical Chemistry Email: [email protected] Department of Chemistry WWW: http://kl5.ki.ku.dk/~mrj University of Copenhagen Universitetsparken 5 DK-2100 Copenhagen ? Denmark
