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Jocelyn Sunseri edited Gromacs_cite_Pronk_2013_is_a__.tex
about 8 years ago
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APBS \cite{Baker_2001} performs solvation free energy calculations using the Poisson-Boltzmann implicit solvent method.
Gromacs \cite{Pronk_2013} is a complete and well-established package for molecular dynamics simulations that provides high performance on both CPUs and GPUs. It can be used for free energy and QM/MM calculations.
LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) \cite{Plimpton_1995} is a highly modular classical molecular dynamics simulator that includes a diverse array of energy potentials and integrators.