Published July 5, 2023 | Version v1
Journal article Open

Multimap targeted free energy estimation

Authors/Creators

  • 1. Forschungszentrum Juelich; Italian Institute of Technology
  • 2. Forschungszentrum Juelich; RWTH Aachen
  • 3. Italian Institute of Technology

Description

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).

Notes

The authors gratefully acknowledge the Gauss Centre for Supercomputing e.V. (www.gauss-centre.eu) for funding this project by providing computing time through the John von Neumann Institute for Computing (NIC) on the GCS Supercomputer JUWELS at Jülich Supercomputing Centre (JSC). The project received funding from the Helmholtz European Partnering program (``Innovative high-performance computing approaches for molecular neuromedicine").

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rizzi-et-al-multimap-tfep-2023.zip

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Preprint: 10.48550/arXiv.2302.07683 (DOI)