torchmd/torchmd-protein-thermodynamics

Stars
73
Rank 433,657 (Top 9 %)
Language
Jupyter Notebook
Created about 2 years ago
Updated about 1 year ago

torchmd/torchmd-protein-thermodynamics

torchmd

There are no reviews yet. Be the first to send feedback to the community and the maintainers!

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

torchmd

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

torchmd-net

Training neural network potentials

mdgrad

Pytorch differentiable molecular dynamics

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.