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torchMD (@torchmd)

torchmd

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torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

torchmd-net

Training neural network potentials

mdgrad

Pytorch differentiable molecular dynamics

torchmd-protein-thermodynamics

Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics

Jupyter Notebook

torchmd-cg

Example to fit parameters and run CG simulations using TorchMD and Schnet

Jupyter Notebook

torchmd-net-legacy

TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.