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Unfolding the prospects of computational (bio)materials modeling.

  • Sevink GJA Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
  • Liwo JA Laboratory of Molecular Modeling, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
  • Asinari P Department of Energy, Politecnico di Torino, Corso Duca degli Abruzzi, 24, 10129 Turin, Italy.
  • MacKernan D UCD School of Physics, University College Dublin, Dublin 4, Ireland.
  • Milano G Theoretical Physical Chemistry, Organic Materials Modeling, Department of Organic Materials Science, Yamagata University, 4-3-16 Jonan Yonezawa, Yamagata-ken 992-8510, Japan.
  • Pagonabarraga I CECAM Centre Européen de Calcul Atomique et Moléculaire, École Polytechnique Fédérale de Lausanne (EPFL), Batochime, Avenue Forel 2, Lausanne CH-1015, Switzerland.
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  • 2020-09-16
Published in:
  • The Journal of chemical physics. - 2020
Physical and Theoretical Chemistry
General Physics and Astronomy
English In this perspective communication, we briefly sketch the current state of computational (bio)material research and discuss possible solutions for the four challenges that have been increasingly identified within this community: (i) the desire to develop a unified framework for testing the consistency of implementation and physical accuracy for newly developed methodologies, (ii) the selection of a standard format that can deal with the diversity of simulation data and at the same time simplifies data storage, data exchange, and data reproduction, (iii) how to deal with the generation, storage, and analysis of massive data, and (iv) the benefits of efficient "core" engines. Expressed viewpoints are the result of discussions between computational stakeholders during a Lorentz center workshop with the prosaic title Workshop on Multi-scale Modeling and are aimed at (i) improving validation, reporting and reproducibility of computational results, (ii) improving data migration between simulation packages and with analysis tools, (iii) popularizing the use of coarse-grained and multi-scale computational tools among non-experts and opening up these modern computational developments to an extended user community.
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https://sonar.ch/global/documents/166425
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