ESMACS Jupyter Notebook

UCL-CCS / BAC2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations

Apache License 2.0

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ESMACS Jupyter Notebook #76

Open GuoJeff opened 3 years ago

GuoJeff commented 3 years ago

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 commented 3 years ago

@shunzhou @apbhati1 are doing ESMACS and might help you here. To my knowledge it is mostly shell scripts.