Tinker-HP

by ,Tuesday 28 November 2017
Click here to get instructions to download Tinker-HP! That’s the only way to get the code!
Reference paper for Tinker-HP v1.0 just accepted in Chemical Science! Want to read it? That’s here!
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Tinker’s “Molecular Mechanics” Logo Illustration by Jay Nelson. Courtesy of Prof. Robert Paine, Chemistry Department, University of New Mexico. Adaptation for Tinker-HP by Luc-Henri Jolly, CNRS & UPMC@SU.

Version 1.0 has been released on October 23rd, 2017. Reference paper is :

Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Polarizable Force Fields”, Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Felix Aviat, Benjamin Stamm, Zhifeng F. Jing, Matthew Harger, Hedieh Torabifard, G. Andrès Cisneros, Michael J. Schnieders, Nohad Gresh, Yvon Maday, Pengyu Y. Ren, Jay W. Ponder and Jean-Philip Piquemal, Chem. Sci., 2017, doi: 10.1039/c7sc04531j .
Version 1.01 is scheduled for the new year and will include a performance package with improved polarization solvers ("Truncated Conjugate Gradient" and “Divide and Conquer JI/DIIS”), improved I/O for very large systems
Version 1.01v will follow by mid or end of 2018 and will feature full vectorization dedicated to AVX512 systems such as Xeon-Phi (KNL) and Skylake (Xeon) processors.