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 and is a community-driven project.
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 and fluid dynamics.
Optional dependences:
For run-time detection of hardware capabilities set HWLOC=yes. This
requires hwloc.
To enable MPI set PARALLEL=yes. This requires a MPI implementation
either openmpi or mpich.
For enabling CUDA set CUDA=yes. This requires the CUDA SDK.
To enable OpenCL set OPENCL=yes. This requires a OpenCL
implementation.
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