Tinker-HP is an interdisciplinary project led by Jean-Philip Piquemal at Sorbonne Université, Paris, France (Dept. of Chemistry), in collaboration with Jay W. Ponder at the University of Washington in Saint-Louis (Dept. of Chemistry and Biophysics) and Pengyu Y. Ren at the University of Texas in Austin, USA (Dept. of Biomedical Engineering).

Tinker-HP is part of the Tinker molecular modeling community.

Core developers

  • Jean-Philip Piquemal, Laboratoire de Chimie Théorique, Sorbonne Université, France (project leader)
  • Louis Lagardère, Laboratoire de Chimie Théorique & Institut Parisien de Chimie Physique et Théorique, Sorbonne Université, France (lead developer)
  • Olivier Adjoua, Laboratoire de Chimie Théorique, CNRS & Sorbonne Université (GPUs optimization)
  • Luc-Henri Jolly, Institut Parisien de Chimie Physique et Théorique, CNRS & Sorbonne Université (HPC optimization)

Contributors

Version 1.3 (Development)

  • Félix Aviat (NIH/NHLBI)
  • Oleg Borodin (UAR Lab)
  • Frédéric Célerse (EPFL)
  • Igor Chollet (Sorbonne Paris Nord Université)
  • G. Andrés Cisneros (UT Dallas)
  • Nicolaï Gouraud (LCT, Sorbonne Université & Qubit Pharmaceuticals)
  • Nohad Gresh (LCT, Sorbonne Université)
  • Florent Hédin (Qubit Pharmaceuticals)
  • Jérôme Hénin (IBPC, CNRS)
  • Théo Jaffrelot Inizan (LCT, Sorbonne Université)
  • Simon Huppert (INSP, Sorbonne Université)
  • Laura Grigori (LJLL, INRIA)
  • Olexandr Isayev (Carnegie Mellon, Pittsburgh USA)
  • Frank Jensen (Aarhus University)
  • Chengwen Liu (UT Austin)
  • Filippo Lipparini (Pisa University)
  • Daniele Loco (Qubit Pharmaceuticals)
  • Nastasia Mauger (LCT, Sorbonne Université)
  • Yinglong Miao (University of Kansas)
  • Pierre Monmarché (LJLL/LCT, Sorbonne Université)
  • Thomas Plé (LCT, Sorbonne Université)
  • Pier Paolo Poier (LCT, Sorbonne Université)
  • Jay W. Ponder (WashU)
  • Paoloe Raitieri (Curtin University)
  • Pengyu Ren (UT Austin)
  • Michael Schnieders (University of Iowa)
  • Jenel Vatanamu (UAR Lab)

Version 1.2 (multi-GPUs on NVIDIA systems)
O. Adjoua, L. Lagardère, L.-H. Jolly, Arnaud Durocher, Z. Wang, T. Very, I. Dupays, T. Jaffrelot Inizan, F. Célerse, P. Ren, J. W. Ponder, J-P. Piquemal.
Code paper published in J. Chem. Theory. Comput., 2021, 17, 4, 2034–2053 (Open Access) (COVER) DOI: 10.1021/acs.jctc.0c01164
« Tinker-HP : Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields using GPUs and Multi-GPUs systems ».

Version 1.1 (AVX512 support)
L. H. Jolly, A. Duran, L. Lagardère, J. W. Ponder, P. Y. Ren, J.-P. Piquemal,
Code paper published in Living Journal of Computational Molecular Science, 2019, 1 (2), 10409 (Open Access), DOI: 10.33011/livecoms.1.2.10409
« Raising the Performance of the Tinker-HP Molecular Modeling Package [Article v1.0] ».

Version 1.0 (multi-CPUs)
L. Lagardère, L.-H. Jolly, F. Lipparini, F. Aviat, B. Stamm, Z. F. Jing, M. Harger, H. Torabifard, G. A. Cisneros, M. J. Schnieders, N. Gresh, Y. Maday, P. Ren, J. W. Ponder, J.-P. Piquemal.
Code paper published in Chem. Sci., 2018, 9, 956-972 (Open Access), DOI: 10.1039/C7SC04531J
« Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Polarizable Force Fields ».