The software

Tinker-HP is a CPU based, double precision, 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 or using polarizable solvation continuum simulations through the new generation ddCosmo approach. Tinker-HP proposes a high performance scalable computing environment for polarizable force fields giving access to large systems up to millions of atoms.

Advanced potentials: from force fields to neural networks

Tinker-HP allows the efficient use of various classical force fields (OPLS, Amber, Charmm…) and polarizable force fields. So far, Tinker-HP has been highly optimized for the AMOEBA polarizable force field but offers the possibility to run effiently other polarizable models such as AMOEBA+, Amberpol, HIPPO, SIBFA etc… It also allows to perform molecular dynamics simulations with neural networks such ANI-2X, DeePMD, etc.. Portage of GEM is underway.