Package: gromacs (2022.5-2)

[ Source: gromacs  ]

Molecular dynamics simulator, with building and analysis tools

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 variants both for execution on a single machine, and using the MPI interface across multiple machines.

Tags: Field: Biology, Structural Biology, field::chemistry, implemented-in::c, User Interface: Command Line, interface::graphical, interface::x11, Role: Program, Interface Toolkit: X library, X Window System: Application

Other Packages Related to gromacs

• dep: gromacs-data (= 2022.5-2)

  GROMACS molecular dynamics sim, data and documentation

• dep: libc6 (>= 2.34)

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

• dep: libgcc-s1 (>= 3.0)

  GCC support library

• dep: libgromacs7 (>= 2022.5)

  GROMACS molecular dynamics sim, shared libraries

• dep: libopenmpi3 (>= 4.1.4)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 11)

  GNU Standard C++ Library v3

• dep: libx11-6

  X11 client-side library

• dep: sse4.2-support [amd64]

  CPU feature checking - require SSE4.2

• rec: cpp

  GNU C preprocessor (cpp)

• rec: mpi-default-bin

  Standard MPI runtime programs (metapackage)

• sug: pymol

  Molecular Graphics System

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Architecture	Package Size	Installed Size	Files
amd64	137.2 kB	727.0 kB	[list of files]
arm64	130.8 kB	857.0 kB	[list of files]
mips64el	137.1 kB	885.0 kB	[list of files]
ppc64el	142.7 kB	857.0 kB	[list of files]
s390x	121.9 kB	697.0 kB	[list of files]