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Simulation input files for the paper: Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method

CC0-1.0 license

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ATM Coordinate Swapping Method

Simulation input files for the paper: Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method by Emilio Gallicchio emilio.gallicchio@gmail.com

The simulation requires the latest AToM-OpenMM and a custom build of openmm from the atm-variable-displ branch sources

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Simulation input files for the paper: Relative Binding Free Energy Estimation of Congeneric Ligands and Macromolecular Mutants with the Alchemical Transfer with Coordinate Swapping Method

CC0-1.0 license

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