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 OEForceFieldType as built-in force field OEForceFieldType::PARSLEY_OPENFF131.

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