This is a private project. You must be a member to view its contents.
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.