Tinker-HP is a multi-CPUs and multi-GPUs/multi-precision, MPI massively parallel package dedicated to long molecular dynamics simulations with classical and polarizable force fields, neural networks and advanced QM/MM.
Documentation
Download on GitHub
Accelerating molecular dynamics simulations with advanced potentials
Download on NVIDIA NGC
New article published in Chemical Science: Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects. T. Jaffrelot Inizan, T. Plé, O. Adjoua, P. [...]
New paper published in the Journal of Chemical Theory and Computation: Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: from Force Fields to Machine Learning [...]
New paper published in the Journal of Physical Chemistry B: Improving Condensed-Phase Water Dynamics with Explicit Nuclear Quantum Effects: The Polarizable Q-AMOEBA Force Field. N. [...]
Tinker-HP's new website is now launched. It will gather the various ressources dedicated to Tinker-HP. We will keep it updated with new manuals, tutorials and [...]
