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20 lines
899 B
Text
20 lines
899 B
Text
GROMACS is a versatile package to perform molecular dynamics, i.e.
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simulate the Newtonian equations of motion for systems with hundreds
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to millions of particles and is a community-driven project.
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It is primarily designed for biochemical molecules like proteins,
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lipids and nucleic acids that have a lot of complicated bonded
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interactions, but since GROMACS is extremely fast at calculating the
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nonbonded interactions (that usually dominate simulations) many groups
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are also using it for research on non-biological systems, e.g.
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polymers and fluid dynamics.
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Optional dependences:
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For run-time detection of hardware capabilities set HWLOC=yes. This
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requires hwloc.
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To enable MPI set PARALLEL=yes. This requires a MPI implementation
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either openmpi or mpich.
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For enabling CUDA set CUDA=yes. This requires the CUDA SDK.
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To enable OpenCL set OPENCL=yes. This requires a OpenCL
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implementation.
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