MOPAC in MOE

Richard Bartelt

Abstract

The Molecular Operating Environment (MOE) is a software platform for molecular modeling, simulations, cheminformatics, biologics and methodology development. The capabilities of MOE applications are extended by interfaces to external QM packages such as MOPAC, Gaussian and GAMESS. These easy-to-use interfaces automatically create QM input files, execute the QM engine and import the results for analysis and visualization.

The semi-empirical methods in MOPAC are an efficient way to capture electronic effects that are insufficiently described by force fields. The seamless integration of MOPAC into MOE enables the user to optimize geometries, calculate partial charges and analyze the rotational barrier of any torsion, all within MOE’s graphical user interface. Additionally, MOE can be used to analyze and visualize the results of MOPAC calculations, including visualizing molecular orbitals (HOMO/LUMO) in 3D and plotting their energy levels and occupation.