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GROMACS: Fast, Free and Flexible MD

Roozbeh Sanaei's picture

GROMACS is a versatile package to perform molecular dynamics, 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 and lipids
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.

is there any one familiar with its Interfaces with popular
quantum-chemical packages (MOPAC, GAMES-UK, GAUSSIAN)
which are provided to perform mixed MM/QM simulations?

 

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