Highlights of 2022.1 Orion Suites and Modules, April 2022

Gaussian Module

Gaussian16 quantum calculations are now available for Orion users who have licensed the new Orion Gaussian Module. Users have the options to:

  1. Run any Gaussian input file(s) or an archive file with multiple input files.

  2. Use Floes to calculate the QM single point energy and QM geometry optimization on molecules or conformers in an Orion dataset.

See the documentation for the Orion Gaussian Module for details.

Permeability Floes

Included as part of the Small Molecule Discovery Suite, the Permeability Floes provide users the ability to perform and analyze a kinetic model of permeability for small molecules through membranes, based on all-atom MD simulations.

See the documentation on the new package for complete information.

Improved Floe Packages

Improved versions of the following packages also are included in this 2022.1 release:

The release notes for those packages explain what has changed. The other packages are the same as the ones shipped in the 2021.2 Floes release.