SZYBKI 2.2.0

Spring 2020

  • This version of SZYBKI has been built using OEToolkits 2020.0.
  • As part of the integration of OEToolkits and OEApplications into a single release, the version number of SZYBKI has been upgraded to 2.2.0 to make it consistent with that of Szybki TK.

New features

  • SZYBKI applications can now use SMIRNOFF force fields with the built-in parameters parsley_1.0.0 and parsley_1.1.1. In addition, the applications can now use custom OpenFF parameters from an XML file.

Major bug fixes

  • An issue with Freeform results that occurred when the output was in sd format combined with the option -track has been fixed.