I am using XPLOR simulated annealing protocol from the documentation (gb1_rdc).
Output values for the XPLOR calculated 3Jhnha couplings have values as low as 0.5 Hz, while Karplus equation with the coefficients used: 6.98 -1.38 1.72 -60, can not have values lower than 1.6 Hz for any dihedral angle. Obviously calculation is not working properly. How can I fix this? Did run the couplings test (couplings.inp) and it works fine. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20090409/ac9641be/attachment.html
