Szybki TK 2.7.0¶
The ability has been added to perform optimization in internal coordinates, with fixed torsions, during a torsion scan. Accordingly, the following additional commands have been added to OETorsionScanOptions:
The ability to apply a nonbonded interactions cutoff in OEProteinLigandOptOptions has been added. The following two methods are also available in the class:
Major bug fixes¶
An issue where the overloaded method SetTorsionConstraint would occasionally fail has been fixed.