MOPAC Integration into the Amsterdam Modeling Suite: Enhancing Capabilities and User Experience

Robert Reger


I will discuss the integration of MOPAC into the Amsterdam Modeling Suite (AMS) as an engine, and explain how separating the driver and engine in AMS made this integration possible. I will highlight the advantages this brings to MOPAC users, such as the variety of tasks available in the AMS driver, automatic GUI support, Python scripting with the PLAMS library, as well as the ability to use MOPAC in QM/MM (or QM/QM) calculations.