Scalable hybrid deep neural networks/polarizable potentials biomolecular simulations including long-range effects
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DOI: 10.1039/d2sc04815a
Abstract: Deep-HP is a scalable extension of the Tinker-HP multi-GPU molecular dynamics (MD) package enabling the use of Pytorch/TensorFlow Deep Neural Network (DNN) models. Deep-HP increases DNNs' MD capabilities by orders of magnitude offering access to… read more here.
Keywords: long range; deep neural; dnn; range ... See more keywords