Hello Carla-- > > 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?
Perhaps. But do be careful with RDCs- they are known to distort bond angles (but not usually prolines). Using torsion angle dynamics mitigates the problem, but if the RDC force constant is too high you can still have problems, due to Cartesian final minimization. Of course, please make certain that your input structures have proper geometry. best regards-- Charles _______________________________________________ Xplor-nih mailing list [email protected] https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
