Package: gromacs-openmpi (2020.6-2)

[ Source: gromacs  ]

Molecular dynamics sim, binaries for OpenMPI parallelization

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 package contains only the core simulation engine with parallel support using the OpenMPI interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.

Tags: Software Development: C Development, Libraries, Field: Biology, field::chemistry, implemented-in::c, User Interface: Command Line, Role: role::devel-lib, role::program, Scope: Utility, Works with: Packaged Software

Other Packages Related to gromacs-openmpi

• dep: libc6 (>= 2.29)

  GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

• dep: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libfftw3-single3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Single precision

• dep: libgcc-s1 (>= 3.0) [not armel, armhf, i386, mipsel]

  GCC support library

  dep: libgcc-s1 (>= 3.5) [armel, armhf]

  dep: libgcc-s1 (>= 4.2) [mipsel]

  dep: libgcc-s1 (>= 7) [i386]

• dep: libgomp1 (>= 4.9)

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• dep: libhwloc15 (>= 2.4.1+dfsg)

  Hierarchical view of the machine - shared libs

• dep: libopenmpi3 (>= 4.1.0)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 10.2) [armel]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 5.2) [amd64, i386, ppc64el]

  dep: libstdc++6 (>= 6) [not amd64, armel, i386, ppc64el]

• dep: neon-support [armhf]

  prevent installation on processors without required instructions

• dep: openmpi-bin (>= 1.2.3)

  high performance message passing library -- binaries

• dep: sse2-support [i386]

  prevent installation on processors without required instructions

• dep: zlib1g (>= 1:1.2.0)

  compression library - runtime

• rec: gromacs

  Molecular dynamics simulator, with building and analysis tools

• sug: gromacs-data

  GROMACS molecular dynamics sim, data and documentation

Download gromacs-openmpi

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	6,706.4 kB	18,087.0 kB	[list of files]
arm64	5,312.4 kB	14,429.0 kB	[list of files]
armel	3,418.7 kB	11,927.0 kB	[list of files]
armhf	3,221.0 kB	8,735.0 kB	[list of files]
i386	5,969.2 kB	18,371.0 kB	[list of files]
mips64el	3,764.4 kB	14,581.0 kB	[list of files]
mipsel	3,905.4 kB	14,117.0 kB	[list of files]
ppc64el	4,391.1 kB	14,645.0 kB	[list of files]
s390x	3,280.8 kB	13,059.0 kB	[list of files]