gromacs (science/gromacs) Updated: 2 years, 7 months ago Add to my watchlist

Molecular dynamics package designed for simulations of proteins, lipids, and nucleic acids.

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.

Version: 2021.3 License: LGPL-2.1

GitHub

Maintainers	dstrubbe
Categories	science math
Homepage	https://www.gromacs.org/
Platforms	darwin
Variants	accelerate (Build with linear algebra from built-in Accelerate framework) atlas (Build with linear algebra from ATLAS) clang10 (Build using the MacPorts clang 10 compiler) clang11 (Build using the MacPorts clang 11 compiler) clang12 (Build using the MacPorts clang 12 compiler) clang13 (Build using the MacPorts clang 13 compiler) clang14 (Build using the MacPorts clang 14 compiler) clang15 (Build using the MacPorts clang 15 compiler) clang16 (Build using the MacPorts clang 16 compiler) clang17 (Build using the MacPorts clang 17 compiler) clang50 (Build using the MacPorts clang 5.0 compiler) clang60 (Build using the MacPorts clang 6.0 compiler) clang70 (Build using the MacPorts clang 7.0 compiler) clang80 (Build using the MacPorts clang 8.0 compiler) clang90 (Build using the MacPorts clang 9.0 compiler) clangdevel (Build using the MacPorts clang devel compiler) debug (Enable debug binaries) double (Build in double precision (much slower, use only if you really need it)) gcc10 (Build using the MacPorts gcc 10 compiler) gcc11 (Build using the MacPorts gcc 11 compiler) gcc12 (Build using the MacPorts gcc 12 compiler) gcc13 (Build using the MacPorts gcc 13 compiler) gccdevel (Build using the MacPorts gcc devel compiler) mpich (Build using the MPICH compiler) openblas (Build with linear algebra from OpenBLAS) openmpi (Build using the OpenMPI compiler) threads (Enable usage of OpenMP) universal (Build for multiple architectures) x11 (Enable GMX view via X11)

Subport(s) (1)

gromacs-plumed

"gromacs" depends on

lib (3)

fftw-3-single

hwloc

zlib

build (3)

clang-16

cmake

pkgconfig

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Livecheck results

gromacs seems to have been updated (port version: 2021.3, new version: 2024.1)

livecheck ran: 7 hours ago

gromacs (science/gromacs) Updated: 2 years, 7 months ago Add to my watchlist 1