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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#compchem New paper @JPhysChem B introducing the Q-AMOEBA polarizable force field. It improves condensed phase water dynamics thanks to the explicit inclusion of nuclear quantum effects at classical molecular dynamics cost. Great work by @MaugerNastasia https://doi.org/10.1021/acs.jpcb.2c04454