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NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes

Marina Macchiagodena, Marco Pagliai, Piero Procacci. NE-RDFE: A protocol and toolkit for computing relative dissociation free energies with GROMACS between dissimilar molecules using bidirectional nonequilibrium dual topology schemes. Journal of Computational Chemistry, 44(12):1221-1230, 2023. [doi]

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