The objective of this project is to implement the Geometric approach Collective Variables (CVs) using OpenMM force plugin. The Geometric approach is a Potential of Mean Force (PMF) method that estimates the binding free energy by decomposing it into distinct contributions. It defines translational, rotational, and conformational CVs and calculates the free energy contribution of each CV to the protein-ligand interactions separately.
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Geometric CVs are implemented as OpenMM force plugin