SZYBKI 2.3.1

July 2021

New Features

  • A new option, parsley_openff1.3.1 has been added as a possible value for the -ff parameter in SZYBKI and in Freeform.

Minor Bug Fixes

  • The log file for SZYBKI has been updated with a note that option -exact_vdw might be used to improve convergence for ligand optimization inside a protein receptor when MMFF94 or MMFF94S force fields are used.

Szybki TK 2.3.1

July 2021

New features