Thanks for the hint with the order.py script. I will have a look at it. The prolines are not badly distorted. But when incorporate my experimental restraints into the calculation I get angle violations (> 2 degree) in all my structures. Could it be that I have to change the angles in the parameter file? Thanks Carla
On 04 May 2015, at 17:41, Charles Schwieters <[email protected]> wrote: > > Hello Rigling-- > >> >> I’m using a modified “tor_cross_two_all.py" script to calculate an >> ensemble of structures of a peptide containing proline rings. >> Everything works fine, except that ca. 90% of the total energy of >> the calculated structures comes from the ANGL term. (I set all the >> force constants of the experimental restraints to 0) When I set the >> violation threshold to 1°, I see violations of the proline >> angles. > > Unfortunately, that is a rather old script, so you're missing many > nice features like detailed violation analysis automatically generated > with newer interfaces. If you instead work from order.py in the same > directory (eginput/gb3_ensemble) you will get much better diagnostic > information. In the (near) future I will update or remove the other > scripts in this example. > > All the same, a 1 degree violation is rather small, so a bit more > information will be required to figure things out. Do the output > structures have badly distorted prolines? > > best regards-- > Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
