Tutorial: Parametrizing dihedrals

Learn how to effectively parameterize dihedral angles using the ABF method for molecular mechanics potential energy surfaces (MM PES) and TorsionDrive for quantum mechanical scans. This tutorial provides clear, step-by-step instructions to help you accurately define and refine dihedral potentials.

Mattia Felice Palermo Profile Picture
Researcher at CIC energiGUNE

Mattia Felice Palermo, Ph.D. in Computational Chemistry, has experience in industrial R&D with corporate and SME companies. His expertise includes molecular dynamics modeling of liquid crystals and polymers, and predicting electrochemical properties using electronic structure methods. He led the computational chemistry group at Green Energy Storage and now is a researcher at the CIC energiGUNE research center.

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