Szybki TK 1.9.2

New features

Minor bug fixes

  • User-defined partial charges set for the MMFFS_AMBER or MMFF_AMBER force field calculations had previously not been preserved. They are now passed to the optimized molecule.
  • Changing the protein flexibility type from range-defined to a list of residues for an OESzybkiOptions object previously required creating a copy of the object. This issue has been fixed.
  • Atomic radii for IEFF/PB calculations were previously restricted to the Bondi type. Although the default is still Bondi, ZAP7 and ZAP9 radii are now available.