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tzok / openmm-utils

A set of utilities made with OpenMM

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OpenMM utils

Building

$ ./build.sh

Running

$ ./run.sh /path/to/file.pdb
311587.9430724805 -11543.885400370493

The values represent energy before (left) and after (right) minimization.

About

A set of utilities made with OpenMM

License:MIT License

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Language:Python 93.3%Language:Dockerfile 3.8%Language:Shell 2.9%