1 files changed, 55 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
new file mode 100644
index 000000000000..5f7b15f82d23
--- /dev/null
+++ b/nixpkgs/pkgs/applications/science/molecular-dynamics/gromacs/default.nix
@@ -0,0 +1,55 @@
+
+{ stdenv, fetchurl, cmake,
+  singlePrec ? true,
+  mpiEnabled ? false,
+  fftw,
+  openmpi
+}:
+
+
+stdenv.mkDerivation {
+  name = "gromacs-2018.4";
+
+  src = fetchurl {
+    url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2018.4.tar.gz";
+    sha256 = "14d8mbck1lrmz97vvy322irk557wxh0zdd6n962lm69hqxcf8bkg";
+  };
+
+  buildInputs = [cmake fftw]
+  ++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
+
+  cmakeFlags = ''
+    ${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
+    ${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE 
+                          -DGMX_CPU_ACCELERATION:STRING=SSE4.1 
+                          -DGMX_OPENMP:BOOL=TRUE
+                          -DGMX_THREAD_MPI:BOOL=FALSE"
+                     else "-DGMX_MPI:BOOL=FALSE" }
+  '';
+
+  meta = with stdenv.lib; {
+    homepage    = "http://www.gromacs.org";
+    license     = licenses.gpl2;
+    description = "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: http://www.gromacs.org/About_Gromacs for details.
+    '';
+    platforms = platforms.unix;
+  };
+}