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.
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Accelerating molecular dynamics simulations with advanced potentials
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A Foundation Model for Accurate Atomistic Simulations in Drug Design
Published On: mai 8, 2025
Check this new important preprint introducing the FeNNix-Bio1 Foundation model, more news soon! A Foundation Model for Accurate Atomistic Simulations in Drug Design. T. Plé, [...]
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. [...]
New article published in the Journal of Chemical Physics: "FeNNol: an Efficient and Flexible Library for Building Force-field-enhanced Neural Network Potentials" by T. Plé, O. [...]
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 [...]
