Paketti: gromacs-mpi (2021.4-2) [debports]

Links for gromacs-mpi

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External Resources:

Kotisivu [www.gromacs.org]

Samankaltaisia paketteja:

Molecular dynamics sim, binaries for MPI 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 default MPI interface on the chosen architecture. It is suitable for nodes of a processing cluster, or for multiprocessor machines.

Muut pakettiin gromacs-mpi liittyvät paketit

depends

recommends

suggests

enhances

dep: libc6 (>= 2.32)

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: libgcc-s1 (>= 3.0)

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

GCC OpenMP (GOMP) support library
dep: libhwloc15 (>= 2.6.0)

Hierarchical view of the machine - shared libs
dep: libopenmpi3 (>= 4.1.2~rc1)

high performance message passing library -- shared library
dep: libstdc++6 (>= 11)

GNU standardi C++ -kirjasto, versio 3
dep: mpi-default-bin

Standard MPI runtime programs (metapackage)
dep: sse4.2-support

CPU feature checking - require SSE4.2
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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