/tools/alchemlyb
alchemlyb
alchemistry/alchemlyb
summary
alchemlyb is a library designed to facilitate alchemical free energy calculations by providing parsers for molecular dynamics output files, subsamplers for timeseries data, and estimators for free energy calculations using established methods.
description
the simple alchemistry library
topics
sciencefree-energypythonlibrarymolecular-dynamics
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