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All Projects → torchmd → torchmd-cg

torchmd / torchmd-cg

Licence: MIT license
Example to fit parameters and run CG simulations using TorchMD and Schnet

Programming Languages

Jupyter Notebook
11667 projects
python
139335 projects - #7 most used programming language

Labels

machine-learningpytorchcoarse-grained-molecular-dynamicsprotein-folding

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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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