Pakket: gromacs (2024.4-1 en anderen)

[ Bron: 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 Systeem: Application

Andere aan gromacs gerelateerde pakketten

• dep: gromacs-data (= 2024.4-1)

  GROMACS molecular dynamics sim, data and documentation

• dep: libc6 (>= 2.34)

  GNU C Bibliotheek: Gedeelde bibliotheken
  Ook een virtueel pakket geboden door: libc6-udeb

• dep: libgcc-s1 (>= 3.0)

  GCC support bibliotheek

• dep: libgromacs9 (>= 2024.4)

  GROMACS molecular dynamics sim, shared libraries

• dep: libopenmpi40 (>= 5.0.6)

  high performance message passing library -- shared library

• dep: libstdc++6 (>= 11)

  GNU Standard C++ Library v3

• dep: sse4.2-support

  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

gromacs downloaden

Pakket downloaden voor alle beschikbare platforms

Platform	Versie	Pakketgrootte	Geïnstalleerde grootte	Bestanden
amd64	2024.4-1+b1	62,7 kB	454,0 kB	[overzicht]