diff options
author | Badi' Abdul-Wahid <abdulwahidc@gmail.com> | 2012-11-23 03:38:13 +0100 |
---|---|---|
committer | Badi' Abdul-Wahid <abdulwahidc@gmail.com> | 2012-11-23 03:38:13 +0100 |
commit | 85a33507ea5c5f831d5bf0fcf961fa7de618215b (patch) | |
tree | cda8d865adb7be46aee60dda939bce39dceace33 /pkgs/applications/science | |
parent | ec56583a11578fdf9f603b9104cc3ccd4eaafecb (diff) | |
download | nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar.gz nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar.bz2 nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar.lz nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar.xz nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.tar.zst nixlib-85a33507ea5c5f831d5bf0fcf961fa7de618215b.zip |
Add GROMACS v4.5.5
Diffstat (limited to 'pkgs/applications/science')
3 files changed, 55 insertions, 0 deletions
diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/4.5.5.nix b/pkgs/applications/science/molecular-dynamics/gromacs/4.5.5.nix new file mode 100644 index 000000000000..0cb9b4c2c65c --- /dev/null +++ b/pkgs/applications/science/molecular-dynamics/gromacs/4.5.5.nix @@ -0,0 +1,26 @@ + +{ stdenv, fetchurl, cmake, + singlePrec ? true, + fftw +}: + + +let meta = import ./meta.nix; +in + +stdenv.mkDerivation { + name = "gromacs-4.5.5"; + + src = fetchurl { + url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-4.5.5.tar.gz"; + md5 = "6a87e7cdfb25d81afa9fea073eb28468"; + }; + + buildInputs = [cmake fftw]; + + cmakeFlags = '' + ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"} + ''; + + inherit meta; +} diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix new file mode 100644 index 000000000000..ac5628bcdf87 --- /dev/null +++ b/pkgs/applications/science/molecular-dynamics/gromacs/default.nix @@ -0,0 +1,2 @@ + +import ./4.5.5.nix diff --git a/pkgs/applications/science/molecular-dynamics/gromacs/meta.nix b/pkgs/applications/science/molecular-dynamics/gromacs/meta.nix new file mode 100644 index 000000000000..fa6a041f7195 --- /dev/null +++ b/pkgs/applications/science/molecular-dynamics/gromacs/meta.nix @@ -0,0 +1,27 @@ + + + +meta = { + homepage = "www.gromacs.org"; + licence = "GPLv2"; + description = "The GROMACS molecular dynamics software package"; + longDescription = '' + 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, lipids and nucleic acids 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. + + GROMACS supports all the usual algorithms you expect from a + modern molecular dynamics implementation, (check the online + reference or manual for details), but there are also quite a + few features that make it stand out from the competition. + + See: www.gromacs.org/About_Gromacs + ''; +}; \ No newline at end of file |