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sci-chemistry/gromacs

The ultimate molecular dynamics simulation package

Screenshots

  • gromacs-9999
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy hdf5 +hwloc lapack mkl mpi nnpot +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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2025.9999
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi nnpot +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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2025.0_beta
    ~amd64 -arm ~arm64 ~riscv -x86 ~amd64-linux -x86-linux ~x64-macos
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi nnpot +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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2024.9999
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack 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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2024.4
    ~amd64 -arm ~arm64 ~riscv -x86 ~amd64-linux -x86-linux ~x64-macos
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack 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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2024.3
    amd64 -arm arm64 ~riscv -x86 ~amd64-linux -x86-linux ~x64-macos
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack 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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2023.9999
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack 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_10 python_single_target_python3_11 python_single_target_python3_12

    View      Download      Browse     License: LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )   
    Overlay: gentoo
  • gromacs-2023.5
    amd64 -arm arm64 ~x86 ~amd64-linux ~x86-linux ~x64-macos
    blas clang clang-cuda cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack 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_10 python_single_target_python3_11 python_single_target_python3_12

    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


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hdf5?
      ( sci-libs/hdf5 )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

nnpot?
      ( sci-libs/caffe2[cuda=,opencl=] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2025.9999


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

nnpot?
      ( sci-libs/caffe2[cuda=,opencl=] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2025.0_beta


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

nnpot?
      ( sci-libs/caffe2[cuda=,opencl=] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2024.9999


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2024.4


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2024.3


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2023.9999


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )

gromacs-2023.5


blas?
      ( virtual/blas )

cuda?
      ( >=dev-util/nvidia-cuda-toolkit-11:=[profiler] )

opencl?
      ( virtual/opencl )

openmp?
      ( sys-devel/gcc[openmp] llvm-core/clang-runtime[openmp] )

fftw?
      ( sci-libs/fftw:3.0= )

hwloc?
      ( sys-apps/hwloc:= )

lapack?
      ( virtual/lapack )

mkl?
      ( sci-libs/mkl )

mpi?
      ( virtual/mpi[cxx] )

sci-libs/lmfit:=
>=dev-cpp/muParser-2.3:=

python_single_target_python3_10?
      ( dev-lang/python:3.10 )

python_single_target_python3_11?
      ( dev-lang/python:3.11 )

python_single_target_python3_12?
      ( dev-lang/python:3.12 )