TorchMD-CG. Coarse Grained molecular dynamics with pytorch
Project description
torchmd-cg
Installation
conda create -n torchmd_cg
conda activate torchmd_cg
conda install pytorch torchvision cudatoolkit=10.1 -c pytorch
conda install pyyaml ipython scikit-learn tqdm
pip install pytorch-lightning
pip install torchmd-cg
Usage
pip install moleculekit
conda install seaborn pandas jupyter
Check the jupyter notebook in the tutorial folder
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