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Пакет: gromacs-mpi (2021.4-2)

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.

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  • dep: libc6 (>= 2.34)
    GNU C Library: Shared libraries
    также виртуальный пакет, предоставляемый 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 (>= 3.3.1)
    GCC support library
  • dep: libgomp1 (>= 4.9)
    GCC OpenMP (GOMP) support library
  • dep: libhwloc15 (>= 2.6.0)
    Hierarchical view of the machine - shared libs
  • dep: libopenmpi3 (>= 4.1.0)
    high performance message passing library -- shared library
  • dep: libstdc++6 (>= 11)
    GNU Standard C++ Library v3
  • dep: mpi-default-bin
    Standard MPI runtime programs (metapackage)
  • dep: zlib1g (>= 1:1.2.0)
    compression library - runtime
  • rec: gromacs
    Molecular dynamics simulator, with building and analysis tools
  • sug: gromacs-data
    GROMACS molecular dynamics sim, data and documentation

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