alchemlyb: the simple alchemistry library. alchemlyb is a library for doing alchemical free energy calculations more easily. It includes functions for parsing data from formats common to existing MD engines, subsampling these data, and fitting these data with an estimator to obtain free energies. These functions are simple in usage and pure in scope, and can be chained together to build customized analyses of data. alchemlyb seeks to be as boring and simple as possible to enable more complex work. Its components allow work at all scales, from use on small systems using a single workstation to larger datasets that require distributed computing using libraries such as dask.
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- Younes Nejahi, Mohammad Soroush Barhaghi, Gregory Schwing, Loren Schwiebert, Jeffrey Potoff: Update 2.70 to GOMC: GPU Optimized Monte Carlo for the simulation of phase equilibria and physical properties of complex fluids (2021) not zbMATH