OEFF TK 2.5.1

New features

Major bug fixes

  • An issue resulting in a crash when a combine force field ff14SB/OpenFF_Sage or ff14SB/OpenFF_Parsley was applied to a small molecule which was not a part of the protein-ligand complex has been fixed.

  • VdW parameters for atoms which are not explicitly given in the Sage or Parsley versions of OpenFF and are not tabulated in ff14SB parameter sets are now taken from the original AMBER parameter set. An example of such systems are proteins with metal cofactors. Until now such systems failed to be processed by instances of force field classes OEFF14SBParsley or OEFF14SBSage.

Minor bug fixes

  • A missing improper torsion parameter in ff14SB force field for residue PTR, which is defined by three carbon atoms from a benzene ring and oxygen from a phosphate group, has been added.