https://github.com/torchmd/torchmd-cg
Example to fit parameters and run CG simulations using TorchMD and Schnet
https://github.com/torchmd/torchmd-cg
coarse-grained-molecular-dynamics machine-learning protein-folding pytorch
Last synced: 3 months ago
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Example to fit parameters and run CG simulations using TorchMD and Schnet
- Host: GitHub
- URL: https://github.com/torchmd/torchmd-cg
- Owner: torchmd
- License: mit
- Created: 2020-09-23T09:44:32.000Z (over 4 years ago)
- Default Branch: master
- Last Pushed: 2022-02-04T11:59:39.000Z (about 3 years ago)
- Last Synced: 2025-01-20T23:49:10.353Z (3 months ago)
- Topics: coarse-grained-molecular-dynamics, machine-learning, protein-folding, pytorch
- Language: Jupyter Notebook
- Homepage: http://torchmd.org
- Size: 2.64 MB
- Stars: 42
- Watchers: 7
- Forks: 10
- Open Issues: 9
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# 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