From 85a33507ea5c5f831d5bf0fcf961fa7de618215b Mon Sep 17 00:00:00 2001
From: Badi' Abdul-Wahid <abdulwahidc@gmail.com>
Date: Fri, 23 Nov 2012 03:38:13 +0100
Subject: [PATCH] Add GROMACS v4.5.5

---
 .../molecular-dynamics/gromacs/4.5.5.nix      | 26 ++++++++++++++++++
 .../molecular-dynamics/gromacs/default.nix    |  2 ++
 .../molecular-dynamics/gromacs/meta.nix       | 27 +++++++++++++++++++
 pkgs/top-level/all-packages.nix               | 15 +++++++++++
 4 files changed, 70 insertions(+)
 create mode 100644 pkgs/applications/science/molecular-dynamics/gromacs/4.5.5.nix
 create mode 100644 pkgs/applications/science/molecular-dynamics/gromacs/default.nix
 create mode 100644 pkgs/applications/science/molecular-dynamics/gromacs/meta.nix

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
diff --git a/pkgs/top-level/all-packages.nix b/pkgs/top-level/all-packages.nix
index ede3e1eb1759..97f3538d10d9 100644
--- a/pkgs/top-level/all-packages.nix
+++ b/pkgs/top-level/all-packages.nix
@@ -8661,6 +8661,21 @@ let
 
   openblas = callPackage ../development/libraries/science/math/openblas { };
 
+
+  ### SCIENCE/MOLECULAR-DYNAMICS
+
+  gromacs = callPackage ../applications/science/molecular-dynamics/gromacs {
+    singlePrec = true;
+    fftw = fftwSinglePrec;
+    cmake = cmakeCurses;
+  };
+
+  gromacsDouble = callPackage ../applications/science/molecular-dynamics/gromacs {
+    singlePrec = false;
+    fftw = fftw;
+    cmake = cmakeCurses;
+  };
+
   ### SCIENCE/LOGIC
 
   coq = callPackage ../applications/science/logic/coq {