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gromacs_mdpfiles

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Name		Name	Last commit message	Last commit date
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DG_mdp		DG_mdp
DH_mdp		DH_mdp
README.md		README.md

README.md

GROMACS run input files for the calculations in FreeSolv

This contains GROMACS run input (MDP) files associated with the most recent update of the GROMACS calculated values in FreeSolv

Manifest

DG_mdp: MDP files used for hydration free energy calculations
DH_mdp: MDP files used for hydration enthalpy calculations