This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
Updated permittivity in input files of examples/systems/benzenes_amber2gromos/ to reflect the input parameters used for the results reported in the amber2gromos paper.
Updated permittivity in input files of
examples/systems/benzenes_amber2gromos/to reflect the input parameters used for the results reported in the amber2gromos paper.