Paketti: gromacs-openmpi (2019.1-1)

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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.

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

Muut pakettiin gromacs-openmpi liittyvät paketit

depends

recommends

suggests

enhances

dep: libc6 (>= 2.27)

GNU-C-kirjasto: jaetut kirjastot
myös näennäispaketti, jonka toteuttaa 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: libgcc1 (>= 1:3.0)

GCC:n apukirjasto
dep: libgomp1 (>= 4.9)

GCC OpenMP (GOMP) support library
dep: libhwloc5 (>= 1.11.12)

Hierarchical view of the machine - shared libs
dep: libopenmpi3

high performance message passing library -- shared library
dep: libstdc++6 (>= 6)

GNU standardi C++ -kirjasto, versio 3
dep: openmpi-bin (>= 1.2.3)

high performance message passing library -- binaries
dep: zlib1g (>= 1:1.2.0)

pakkauskirjaston ajonaikaistiedostot

rec: gromacs

Molecular dynamics simulator, with building and analysis tools

sug: gromacs-data

GROMACS molecular dynamics sim, data and documentation

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Arkkitehtuuri	Paketin koko	Koko asennettuna	Tiedostot
arm64	5,660.2 kt	14,917.0 kt	[tiedostoluettelo]