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ESMACS Jupyter Notebook #76

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GuoJeff opened this issue Feb 12, 2021 · 1 comment
Open

ESMACS Jupyter Notebook #76

GuoJeff opened this issue Feb 12, 2021 · 1 comment

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@GuoJeff
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GuoJeff commented Feb 12, 2021

Would there be an available Jupyter notebook for the ESMACS protocol (using OpenMM) that covers the set-up (including parametrization) until analysis and obtaining the binding free energy?
@bieniekmateusz
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@shunzhou @apbhati1 are doing ESMACS and might help you here. To my knowledge it is mostly shell scripts.

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@bieniekmateusz @GuoJeff