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 is available for free for Academic Institutions.
If you are using Tinker-HP:
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 (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