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
