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(a) Screenshot of the configuration panel of the AVATAR application4 for the exploration of the potential energy surfaces. The computation of the shown PES has been performed by taking into account the van der Waals, electrostatic, and V2 torsional components of the energy and relies on Proxima for the computation of the V2 parameters, the charges, the input, and the output of files. (b) Celecoxib molecule on its potential energy surface.
