SZYBKI 2.4.0

Fall 2021

New Features

  • A new option, sage_openff2.0.0, has been added as a possible value for the -ff parameter in SZYBKI and in Freeform.

  • Freeform uses the latest version of the Open Force Field by default. For this release that is sage_openff2.0.0.

Minor Bug Fixes

  • OptLigandInDU now operates with expected keyless entries in the command line.

  • An issue where “MMFF94S” was logged to the logfile regardless of what force field was used has been fixed.

Documentation Changes