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GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules

GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules [https://doi.org/10.1016/j.softx.2015.06.001]. It is a molecular dynamics calculations toolbox providing a rich set of calculation types, preparation and analysis tools. It runs well on almost all of the recent and past hardware platforms because of well implemented parallel algorithms and modern programming software design.

NCSA role in DEEP-EST project

NCSA responsibilities in the project encompass installation and performance optimizations of the MD simulator and the other tools for running on the Extreme Scale Booster and Cluster Module, respectively.