Omega TK 2.3.3

New features

Bug fixes

  • Rotor offset compression is now set to false by default. Coordinate changes made in the toolkits after an Omega calculation are lost if rotor offset compression is set to true. If molecules are sent to OEWriteMolecule directly after an Omega run then rotor offset compression may safely be set to true, which will significantly reduce the filesize of the output.
  • The energy window set by SetEnergyRange and SetRangeIncrement is now used consistently. Previous versions of Omega did not use this value properly for all aspects of an Omega calculation.