Multimap targeted free energy estimation
Zenodo (CERN European Organization for Nuclear Research)
Abstract
Input files, molecular dynamics and OPES trajectories, CGenFF and DFTB3/3ob potential energies, and normalizing flow neural network models generated for the journal article: "Multimap targeted free energy estimation." Rizzi, Andrea, Paolo Carloni, and Michele Parrinello. arXiv preprint arXiv:2302.07683 (2023).
Authors 3
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Forschungszentrum Jülich · Italian Institute of Technology
Affiliation as printed
Forschungszentrum Juelich; Italian Institute of Technology
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Paolo Carloni Aachen
RWTH Aachen University · Forschungszentrum Jülich
Affiliation as printed
Forschungszentrum Juelich; RWTH Aachen
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Italian Institute of Technology
Affiliation as printed
Italian Institute of Technology
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