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

• The latest version of the Open Force Field Initiative, Parsley 1.3.1, has been added to the OEForceFieldType namespace as built-in force field PARSLEY_OPENFF131.

• Support for user-defined force fields has been added to the OETorsionScan function. Two new API points, SetForceField and GetForceField, have been added for setting and getting this value.

• Support for user defined dihedral angles has been added to OETorsionScan. Two new API points, SetUserDefinedAngles and GetUserDefinedAngles, have been added for setting and getting this value.