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

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• dep: libc6 (>= 2.29)

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• dep: libfftw3-double3 (>= 3.3.5)

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• dep: libfftw3-single3 (>= 3.3.5)

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• dep: libgcc-s1 (>= 3.0)

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• dep: libgomp1 (>= 4.9)

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• dep: libhwloc15 (>= 2.4.1+dfsg)

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• dep: libopenmpi3 (>= 4.1.0)

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• dep: libstdc++6 (>= 6)

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• dep: openmpi-bin (>= 1.2.3)

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• dep: zlib1g (>= 1:1.2.0)

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• rec: gromacs

  Molecular dynamics simulator, with building and analysis tools

• sug: gromacs-data

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Architecture	Package Size	Installed Size	Files
s390x	3,280.8 kB	13,059.0 kB	[list of files]