GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
M. Abraham,T. Murtola,4 Authors,E. Lindahl
2015 · DOI: 10.1016/J.SOFTX.2015.06.001
23,167 Citations
TLDR
GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules, and provides a rich set of calculation types.
Abstract
GROMACS is one of the most widely used open-source and free software codes in chemistry, used primarily for dynamical simulations of biomolecules. It provides a rich set of calculation types, prepa ...