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Chodera JD and Shirts MR. Relative alchemical free energy calculations involving ring opening or closure. In preparation (2011)

This package provides gromacs input files and example data illustrating a new approach to ring opening and closing in alchemical free energy calculations.


This project provides gromacs input files and data illustrating the use of a novel approach for dealing with ring breaking and fusing in alchemical free energy transformations of small molecules.

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