OMEGA 4.0.0

Spring 2020

  • This version of OMEGA has been built using OEToolkits 2020.0.

New Features

  • GPU-OMEGA, a GPU-accelerated implementation of the torsion driving algorithm, is now available. GPU-OMEGA can make use of any suitable Nvidia GPU on supported Linux platforms by default for classic mode runs. Users are advised to read the GPU-OMEGA section of the documentation to ensure that their systems meet all the prerequisites and that the availability for the different sampling modes is understood. GPU-OMEGA will be disabled and fall back to the CPU on systems not meeting the requirements.
  • OMEGA in the macrocycle mode has been rewritten to take advantage of the newly extended corresponding functionality in the 2020.0 release of Omega TK. With this update, some of the previous application-specific functionality, including duplicate removal and overlaying of the generated conformers, are now directly taken care of by the underlying toolkit functionality. From a performance point of view, OMEGA macrocycle is now more efficient for finding new conformers during conformer generation.