Our group is interested in the development of new machine learning approaches for Computational chemistry. We focus on : algorithmic developments, ranging from machine-learning assisted parametrization of force fields and...
Our group is interested in the development of new quantum computing algorithms for Computational chemistry. We focus on : algorithmic developments, real-life quantum computer implementations on digital and analog computing...
Tinker-HP is a massively MPI parallel package (multi-CPUs & multi-GPUs) dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles...
Tinker is a computer software application for molecular dynamics simulation with a complete and general package for molecular mechanics and molecular dynamics, with some special features for biopolymers. The core of the package is a modular set of callable...