OMEGA 3.1.0

November 2018

  • This version of OMEGA has been built using OEToolkits 2018.Oct. The previous version was built using OEToolkits 2017.Feb.

New features

  • A new fastrocs mode has been added to generate conformers for use in FastROCS.
  • All available options in OMEGA classic mode are now also available in the pose, rocs, fastrocs, and dense modes.
  • Four new options, mmff94smod, mmff94smod_NoEstat, mmff94smod_Trunc, and mmff94smod_Sheff, have been added to the -buildff flag of MakeFraglib. mmff94smod modifies the torsion interaction parameters of mmff94s to produce the desired equatorial conformers for monosubstituted cyclohexanes. mmff94smod_NoEstat includes all mmff94smod terms except Coulomb interactions. mmff94smod_Trunc excludes both Coulomb interactions and the attractive part of Van der Waals interactions. mmff94smod_Sheff includes all mmff94smod terms along with the Sheffield solvation model for calculation of energies.

Major bug fixes

  • Except for macrocycle, all OMEGA modes are now driven by the same executable. Previously, each mode had its own executable.

Minor bug fixes

  • An issue that caused the -maxtime option to be not honoured during torsion search has been fixed.
  • An issue that caused the -strictatomtyping option to fail to return False has been fixed.
  • An issue related to how the number of newly generated conformers per cycle is calculated for the macrocycle mode has been fixed.