AutoEnthalpy

An automated workflow for the absolute binding enthalpy calculation of host-guest systems

Name		Name	Last commit message	Last commit date
Latest commit History 4 Commits
mdps		mdps
waters		waters
LICENSE		LICENSE
README.md		README.md
step1_prepare.py		step1_prepare.py
step2_simulate.py		step2_simulate.py
step3_analyze.py		step3_analyze.py

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