Lambda-ABF with COLVARS
New article published in JCTC: « Lambda-ABF: Simplified, Accurate and Cost-effective Alchemical Free Energy Computations« by L. Lagardère, L. Maurin, O. Adjoua, K. El Hage, P. Monmarché, J.-P. Piquemal, J. Hénin, J....
Quantum Computing for Theoretical Chemistry
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...
Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
New article published in Chemical Science: Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects. T. Plé, L. Lagardère, Jean-Philip Piquemal, Chem. Sci., 2023, 14, 12554-12569....
Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze
Check our new paper in Communications Physics : Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze C. Feniou, M. Hassan, D. Traoré, E. Giner, Y. Maday, J.-P. Piquemal, Commun. Phys., 2023, 6, 192 (Open...
Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects
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. Ren, H. Gökcan, O. Isayev, L....
Job offers
Applications are invited from interested post-doctoral researchers and master students HPC Engineer (GPUs) [08/2022] Post-doctoral researcher [08/2022], please contact me.
Tinker-HP, the massively parallel version of Tinker
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...