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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

Screenshots

  • gromacs-9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021.9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021.1
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2021
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.9999
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.6
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.5
    ~amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2020.4
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +custom-cflags +doc -double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack +lmfit mkl mpi +offensive opencl 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_single_target_python3_7 python_single_target_python3_8 python_single_target_python3_9

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2019.6
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +doc -double-precision +fftw +gmxapi +hwloc lapack +lmfit mkl mpi +offensive opencl 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
  • gromacs-2018.8
    amd64 arm x86 ~amd64-linux ~x86-linux ~x64-macos
    X blas cuda +doc -double-precision +fftw +hwloc lapack mkl mpi +offensive opencl 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

Runtime Dependencies

gromacs-9999


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2021.9999


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2021.1


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2021


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2020.9999


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2020.6


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2020.5


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2020.4


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

!sci-chemistry/gmxapi

python_single_target_python3_7?
      ( dev-lang/python:3.7 >=dev-lang/python-exec-2:=[python_targets_python3_7] )

python_single_target_python3_8?
      ( dev-lang/python:3.8 >=dev-lang/python-exec-2:=[python_targets_python3_8] )

python_single_target_python3_9?
      ( dev-lang/python:3.9 >=dev-lang/python-exec-2:=[python_targets_python3_9] )

gromacs-2019.6


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-6.5.14 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( sys-apps/hwloc )

lapack?
      ( virtual/lapack )

lmfit?
      ( sci-libs/lmfit )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )

gromacs-2018.8


X?
      ( x11-libs/libX11 x11-libs/libSM x11-libs/libICE )

blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1 )

opencl?
      ( virtual/opencl )

fftw?
      ( sci-libs/fftw:3.0 )

hwloc?
      ( <sys-apps/hwloc-2 )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi )