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Alchemical Analysis

Analyze alchemical free energy calculations conducted in GROMACS, AMBER or SIRE using recommended best practices from Klimovich et al., JCAMD 29:397-411 (2015). This tool handles analysis via a slate of free energy methods, including BAR, MBAR, TI, and the Zwanzig relationship (exponential averaging) among others, and provides a good deal of analysis of computed free energies and convergence in order to help you assess the quality of your results.