Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations".

Zenodo (CERN European Organization for Nuclear Research)

Abstract

Dataset for the article: "MiMiCPy-FM: a user-friendly force matching tool for extending the time scale of QM/MM MD MiMiC simulations."

Authors 9

1. Sachin Shivakumar Aachen Department of Physics

   Forschungszentrum Jülich · Science for Life Laboratory · KTH Royal Institute of Technology · RWTH Aachen University

   Affiliation as printed

   Computational Biomedicine (INM-9), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

   Department of Physics, RWTH Aachen University, 52062 Aachen, Germany

   Department of Applied Physics, Science for Life Laboratory, KTH Royal Institute of Technology, SE-171 21 Solna, Sweden

2. Giorgia Frumenzio

   Cineca · University of Bologna

   Affiliation as printed

   CINECA, Casalecchio di Reno, Bologna, Italy

   Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy

3. Francesco Musiani

   University of Bologna

   Affiliation as printed

   Laboratory of Bioinorganic Chemistry, Department of Pharmacy and Biotechnology, University of Bologna, Bologna, Italy

4. Fabio Affinito

   Cineca

   Affiliation as printed

   CINECA, Casalecchio di Reno, Bologna, Italy

5. Emiliano Ippoliti

   Forschungszentrum Jülich

   Affiliation as printed

   Computational Biomedicine (INM-9), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

6. Bharath Raghavan

   Oak Ridge National Laboratory

   Affiliation as printed

   National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, United States of America

7. Giulia Rossetti Aachen Department of Neurology

   Forschungszentrum Jülich · Universitätsklinikum Aachen · Jülich Supercomputing Centre · RWTH Aachen University

   Affiliation as printed

   Computational Biomedicine (INM-9), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

   Jülich Supercomputing Centre (JSC), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

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

8. Davide Mandelli

   Forschungszentrum Jülich

   Affiliation as printed

   Computational Biomedicine (INM-9), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

9. Paolo Carloni

   Forschungszentrum Jülich

   Affiliation as printed

   Computational Biomedicine (INM-9), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany

   Neuroscience and Neuroimaging (INM-11), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52428, Jülich, Germany