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Contents of README: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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Parent Directory - README 01-Oct-2022 04:07 899 gromacs.SlackBuild 18-Feb-2023 04:13 3.9K gromacs.info 01-Oct-2022 04:07 288 slack-desc 01-Oct-2022 04:07 810
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