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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

Screenshots

  • gromacs-9999
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 python_targets_python3_4 python_targets_python3_5 python_single_target_python3_4 python_single_target_python3_5

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: alexxy (layman)
  • gromacs-9999
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016.9999
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016.4
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016.3
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016.2
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016.1
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-2016
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-5.1.9999
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-5.1.3
    ~alpha ~amd64 ~arm ~ppc64 ~sparc ~x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-5.0.9999
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-5.0.4
    ~alpha amd64 arm ppc64 ~sparc x86 ~amd64-linux ~x86-linux ~x64-macos ~x86-macos
    X blas boost cuda +doc -double-precision +fftw lapack +make-symlinks mkl mpi +offensive openmp +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)
  • gromacs-4.6.9999
    X blas cuda doc -double-precision +fftw gsl lapack mkl mpi +offensive openmp +single-precision test +threads zsh-completion cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo (distro)

USE Flags

X
Global: Adds support for X11
blas
Global: Adds support for the virtual/blas numerical library
boost
Global: Enable boost support
cuda
Global: Build CUDA binaries.
+doc
* This flag is undocumented *
-double-precision
* This flag is undocumented *
+fftw
* This flag is undocumented *
lapack
Global: Adds support for the virtual/lapack numerical library
mkl
Global: Install the Intel Math Kernel Library
mpi
Global: Adds MPI (Message Passing Interface) layer to the apps that support it
+offensive
* This flag is undocumented *
openmp
Global: Build support for the OpenMP (support parallel computing), requires >=sys-devel/gcc-4.2 built with USE="openmp"
python
Global: Adds support/bindings for the Python language
+single-precision
* This flag is undocumented *
test
Global: Workaround to pull in packages needed to run with FEATURES=test. Portage-2.1.2 handles this internally, so don't set it in make.conf/package.use anymore
+threads
* This flag is undocumented *
+tng
* This flag is undocumented *
cpu_flags_x86_sse2
* This flag is undocumented *
cpu_flags_x86_sse4_1
* This flag is undocumented *
cpu_flags_x86_fma4
* This flag is undocumented *
cpu_flags_x86_avx
* This flag is undocumented *
cpu_flags_x86_avx2
* This flag is undocumented *
python_targets_python3_4
* This flag is undocumented *
python_targets_python3_5
* This flag is undocumented *
python_single_target_python3_4
* This flag is undocumented *
python_single_target_python3_5
* This flag is undocumented *
+hwloc
* This flag is undocumented *
+make-symlinks
* This flag is undocumented *
doc
Global: Adds extra documentation (API, Javadoc, etc)
gsl
Global: Use the GNU scientific library for calculations
zsh-completion
Global: Enable zsh completion support
Local: Enable zsh completion support