Dataset for: "Open source, GPU-Accelerated Hartree–Fock QM/MM Molecular Dynamics through the MiMiC Coupling of QUICK and GROMACS"

Zenodo (CERN European Organization for Nuclear Research)

Authors 8

1. Hanna Mohr Aachen Department of Physics

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Department of Physics, RWTH Aachen University, 52056 Aachen, Germany

   Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

2. Emiliano Ippoliti

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

3. Giulia Rossetti Aachen Department of Neurology

   Forschungszentrum Jülich · Universitätsklinikum Aachen · RWTH Aachen University

   Affiliation as printed

   Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

   Department of Neurology, University Hospital Aachen (UKA), RWTH Aachen University, Aachen, Germany

4. Sandra Diaz-Pier

   Forschungszentrum Jülich · Jülich Supercomputing Centre

   Affiliation as printed

   Jülich Supercomputing Center (JSC), Forschungszentrum Jülich, 52425 Jülich, Germany

5. Christoph Fahlke

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Biological Information Processing (IBI -1), Forschungszentrum Jülich, 52425 Jülich, Germany

6. Kenneth M. Merz

   Cleveland Clinic · Michigan State University

   Affiliation as printed

   Center for Computational Life Sciences, Lerner Research Institute, The Cleveland Clinic, Cleveland, Ohio 44106, United States

   Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States

7. Davide Mandelli

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

8. Paolo Carloni Aachen Department of Physics

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Institute of Neuroscience and Medicine (INM-9), Forschungszentrum Jülich, 52425 Jülich, Germany

   Department of Physics, RWTH Aachen University, 52056 Aachen, Germany