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Diffstat (limited to 'academic/gromacs/README')
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diff --git a/academic/gromacs/README b/academic/gromacs/README new file mode 100644 index 0000000000..a49f531bd4 --- /dev/null +++ b/academic/gromacs/README @@ -0,0 +1,20 @@ +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. |