The high performance massively parallel evolution of Tinker
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v1.0
README.md
license-Tinker.pdf

README.md

Tinker-HP

The high performance massively parallel evolution of Tinker.

Versions:

Current Github version: 1.0 (11/27/2017)

Current Tinker-HP's website version: 1.1 (06/14/2018)

Current development version: 1.2

For a more recent version, please register and download the phase advanced and/or performance enhanced sources at : http://tinker-hp.ip2ct.upmc.fr/

Tinker-HP is a CPU based, double precision, MPI massively parallel package dedicated to long polarizable molecular dynamics simulations and to polarizable QM/MM. Tinker-HP is an evolution of the popular Tinker package that conserves it simplicity of use but brings new capabilities allowing performing very long molecular dynamics simulations on modern supercomputers that use thousands of cores. The Tinker-HP approach offers various strategies using domain decomposition techniques for periodic boundary conditions in the framework of the (n)log(n) Smooth Particle Mesh Ewald. Tinker-HP proposes a high performance scalable computing environment for polarizable force fields giving access to large systems up to millions of atoms. It can be used on supercomputers as well as on lab clusters.

Tinker-HP 1.0 is available free of charge for ALL Academic Institutions, National Laboratories and supercomputer centers through the global Tinker license (https://dasher.wustl.edu/tinker/downloads/license.pdf). Non-academic entities (i.e. companies) should contact the managing universities (see license).

If you want to access the latest Tinker-HP version or want some support, it is still under the same license but you have to register:

i) please fill in the form at : http://tinker-hp.ip2ct.upmc.fr/?Download-instructions

You'll receive the License Form to be signed and sent back to TinkerHP_Download@ip2ct.upmc.fr.

ii) please cite:

Tinker-HP: a Massively Parallel Molecular Dynamics Package for Multiscale Simulations of Large Complex Systems with Advanced Polarizable Force Fields. 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, Chem. Sci., 2018, 9, 956-972 (open access) http://dx.doi.org/10.1039/C7SC04531J

iii)Support

we provide support to registered users only (http://tinker-hp.ip2ct.upmc.fr/?Download-instructions).

Email: TinkerHP_Support@ip2ct.upmc.fr

iv) Science with Tinker-HP

An updated list of papers using Tinker-HP: http://piquemalresearch.com/wp-content/uploads/2018/06/pub-TinkerHP.pdf