Package: gromacs (2024.1-1 and others)

[ 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 (= 2020.5-4) [alpha]

  GROMACS molecular dynamics sim, data and documentation

  dep: gromacs-data (= 2021.4-2) [hppa, m68k, sh4, x32]

  dep: gromacs-data (= 2023.1-2) [ia64]

  dep: gromacs-data (= 2024.1-1) [not alpha, hppa, ia64, m68k, sh4, x32]

• dep: libc6 (>= 2.16) [x32]

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

  dep: libc6 (>= 2.32) [sh4]

  dep: libc6 (>= 2.34) [not alpha, hppa, ia64, m68k, sh4, x32]

  dep: libc6 (>= 2.7) [hppa, m68k]

• dep: libc6.1 (>= 2.36) [ia64]

  GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

  dep: libc6.1 (>= 2.7) [alpha]

• dep: libgcc-s1 (>= 3.0) [not hppa, ia64, m68k, sh4]

  GCC support library

  dep: libgcc-s1 (>= 3.3.4) [sh4]

• dep: libgcc-s2 (>= 4.2.1) [m68k]

  GCC support library

• dep: libgcc-s4 (>= 4.1.1) [hppa]

  GCC support library

• dep: libgomp1 (>= 4.2.1) [sparc64]

  GCC OpenMP (GOMP) support library

• dep: libgromacs5 (>= 2020.5) [alpha]

  GROMACS molecular dynamics sim, shared libraries

• dep: libgromacs6 (>= 2021.4) [hppa, m68k, sh4, x32]

  GROMACS molecular dynamics sim, shared libraries

• dep: libgromacs8 (>= 2023.1) [ia64]

  GROMACS molecular dynamics sim, shared libraries

• dep: libgromacs9 (>= 2024.1) [not alpha, hppa, ia64, m68k, sh4, x32]

  GROMACS molecular dynamics sim, shared libraries

• dep: libopenmpi3 (>= 4.1.5) [ia64]

  high performance message passing library -- shared library

• dep: libopenmpi3t64 (>= 4.1.6) [not alpha, hppa, ia64, m68k, sh4, x32]

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 11) [not alpha]

  GNU Standard C++ Library v3

  dep: libstdc++6 (>= 5.2) [alpha]

• dep: libunwind8 [ia64]

  library to determine the call-chain of a program - runtime

• dep: libx11-6 [alpha, hppa, m68k, sh4, x32]

  X11 client-side library

• dep: sse4.2-support [amd64, x32]

  CPU feature checking - require SSE4.2

• rec: cpp

  GNU C preprocessor (cpp)

• rec: mpi-default-bin [not alpha, hppa, m68k, sh4, x32]

  Standard MPI runtime programs (metapackage)

• sug: pymol

  Molecular Graphics System

Download gromacs

Download for all available architectures

Architecture	Version	Package Size	Installed Size	Files
alpha (unofficial port)	2020.5-4	146.5 kB	561.0 kB	[list of files]
amd64	2024.1-1+b1	59.5 kB	449.0 kB	[list of files]
arm64	2024.1-1+b1	60.8 kB	593.0 kB	[list of files]
hppa (unofficial port)	2021.4-2	148.0 kB	512.0 kB	[list of files]
ia64 (unofficial port)	2023.1-2	65.7 kB	552.0 kB	[list of files]
m68k (unofficial port)	2021.4-2	134.9 kB	554.0 kB	[list of files]
mips64el	2024.1-1+b1	59.8 kB	609.0 kB	[list of files]
ppc64 (unofficial port)	2024.1-1+b1	62.4 kB	593.0 kB	[list of files]
ppc64el	2024.1-1+b1	61.9 kB	593.0 kB	[list of files]
riscv64	2024.1-1+b1	65.3 kB	417.0 kB	[list of files]
s390x	2024.1-1+b1	57.7 kB	417.0 kB	[list of files]
sh4 (unofficial port)	2021.4-2	158.4 kB	484.0 kB	[list of files]
sparc64 (unofficial port)	2024.1-1+b1	59.0 kB	4,189.0 kB	[list of files]
x32 (unofficial port)	2021.4-2	140.4 kB	514.0 kB	[list of files]