Metadata-Version: 2.1
Name: torchmd
Version: 0.0.2
Summary: TorchMD. Molecular dynamics with pytorch
Home-page: https://github.com/torchmd/torchmd/
Author: Acellera
Author-email: info@acellera.com
License: UNKNOWN
Description: # TorchMD
        
        ## About
        TorchMD intends to provide a simple to use API for performing molecular dynamics using PyTorch. This enables researchers to more rapidly do research in force-field development as well as integrate seamlessly neural network potentials into the dynamics, with the simplicity and power of PyTorch.
        
        TorchMD is currently WIP so feel free to provide feedback on the API or potential bugs in the GitHub issue tracker.
        
        ## Installation
        We recommend installing TorchMD in a new python environment ideally through the Miniconda package manager.
        
        ```
        conda create -n torchmd
        conda activate torchmd
        conda install pytorch torchvision cudatoolkit=10.1 -c pytorch
        conda install pyyaml ipython
        
        pip install torchmd
        ```
        
        ## Examples
        Various examples can be found in the `examples` folder on how to perform dynamics using TorchMD.
        
        ## Acknowledgements
        We would like to acknowledge funding by the Chan Zuckerberg Initiative and Acellera in support of this project. This project will be now developed in collaboration with openMM (www.openmm.org) and acemd (www.acellera.com/acemd).
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: POSIX :: Linux
Classifier: License :: OSI Approved :: MIT License
Description-Content-Type: text/markdown
