TBA
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.