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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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 [...]
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. [...]