Posted in Research

gromacs-plumed | MacPorts

 October 17, 2021

Molecular dynamics package designed for simulations of proteins, lipids, and nucleic acids.: (THIS PORT INSTALLS A VERSION OF GROMACS PATCHED WITH PLUMED)

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.: (THIS PORT INSTALLS A VERSION OF GROMACS PATCHED WITH PLUMED)

Version: 2021.3


License: LGPL-2.1
GitHub

Maintainers

dstrubbe
Categories

science

math
Homepage 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)
  • 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)
  • gcc5
    (Build using the MacPorts gcc 5 compiler)
  • gcc6
    (Build using the MacPorts gcc 6 compiler)
  • gcc7
    (Build using the MacPorts gcc 7 compiler)
  • gcc8
    (Build using the MacPorts gcc 8 compiler)
  • gcc9
    (Build using the MacPorts gcc 9 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)
  • x11
    (Enable GMX view via X11)

Subport(s) (1)

“gromacs-plumed” depends on

Ports that depend on “gromacs-plumed”

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Port notes

PLUMED is linked with runtime binding. By setting the environment variable PLUMED_KERNEL to the path of libplumedKernel.dylib you can replace your own PLUMED library at runtime. By default, ${prefix}/lib/libplumedKernel.dylib is linked.

Port Health:

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Requested Installations (30 days)

Read more here: Source link