Speaker: Geir Villy Isaksen
Title: REACT (Relative Energies Automated Calculation inTerface)
Abstract: REACT is a modern molecular sciences software package primarily aimed at relative energy calculations with quantum mechanical (QM) / density functional theory (DFT). The software offers its users a new way of managing computational projects in a structured manner with great flexibility and efficiency. REACT is designed in an intuitive way to keep track of the many different geometry-, input- and output-files generated for every stationary point from a given reaction pathway. The increase in computational power witnessed over the last decades has made it possible to include increasingly larger parts of enzymes in DFT calculations, more commonly known as cluster models. However, creating cluster models is not straight forward and typically very time consuming and prone to human errors. By including open source Pymol in REACT, the user can with only a few clicks prepare a protein cluster model at any desired size ready for DFT calculations. Efficient analysis of results is enabled through automatic relative energy calculations with options to include typical correctional terms for solvation, dispersion and/or vibrations. Results can be graphically represented through modern plotting functionalities including energy diagrams, self-consistent field convergence plots and frequency IR spectrum plots. REACT connects all its project files to open source Pymol where not only stationary points can be visualized, but also animations of vibrations from frequency calculations and intermediate geometries from optimization calculations.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.