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GROMACS

GROMACS is a versatile package to perform molecular dynamics and energy minimization, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.  It is primarily designed for biochemical molecules like proteins, lipids and nucleic acids that have a lot of complicated bonded interactions, but since GROMACS is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) many groups are also using it for research on non-biological systems, e.g. polymers.

GROMACS supports all the usual algorithms you expect from a modern molecular dynamics implementation, (check the online reference or manual for details), but there are also quite a few features that make it stand out from the competition. GROMACS provides extremely high performance compared to all other programs and GROMACS is Free Software.

For more information please refer to:  original document 1 & original document 2

 

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