2019-10-07 12:03:13 +01:00
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{ stdenv, fetchurl, cmake
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, singlePrec ? true
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, mpiEnabled ? false
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, fftw
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, openmpi
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, perl
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2012-11-23 14:29:17 +00:00
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}:
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stdenv.mkDerivation {
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2019-10-07 10:48:46 +01:00
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name = "gromacs-2019.4";
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2012-11-23 14:29:17 +00:00
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src = fetchurl {
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2019-10-07 10:48:46 +01:00
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url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2019.4.tar.gz";
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sha256 = "0rqqrbjrdhprlw2z6cqid59xwxfdx05ikvywppvdp8f8vzp6chxs";
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2012-11-23 14:29:17 +00:00
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};
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2019-10-07 12:03:13 +01:00
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nativeBuildInputs = [ cmake ];
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buildInputs = [ fftw perl ]
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2016-02-24 09:34:22 +00:00
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++ (stdenv.lib.optionals mpiEnabled [ openmpi ]);
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2012-11-23 14:29:17 +00:00
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cmakeFlags = ''
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${if singlePrec then "-DGMX_DOUBLE=OFF" else "-DGMX_DOUBLE=ON -DGMX_DEFAULT_SUFFIX=OFF"}
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2019-10-07 12:03:13 +01:00
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${if mpiEnabled then "-DGMX_MPI:BOOL=TRUE
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-DGMX_CPU_ACCELERATION:STRING=SSE4.1
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2016-02-24 09:34:22 +00:00
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-DGMX_OPENMP:BOOL=TRUE
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-DGMX_THREAD_MPI:BOOL=FALSE"
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else "-DGMX_MPI:BOOL=FALSE" }
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2012-11-23 14:29:17 +00:00
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'';
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2015-05-27 20:56:04 +01:00
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meta = with stdenv.lib; {
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2012-11-23 14:29:17 +00:00
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homepage = "http://www.gromacs.org";
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2015-05-28 18:20:29 +01:00
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license = licenses.gpl2;
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2014-08-24 15:21:08 +01:00
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description = "Molecular dynamics software package";
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2012-11-23 14:29:17 +00:00
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longDescription = ''
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GROMACS is a versatile package to perform molecular dynamics,
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i.e. simulate the Newtonian equations of motion for systems
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with hundreds to millions of particles.
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It is primarily designed for biochemical molecules like
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proteins, lipids and nucleic acids that have a lot of
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complicated bonded interactions, but since GROMACS is
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extremely fast at calculating the nonbonded interactions (that
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usually dominate simulations) many groups are also using it
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for research on non-biological systems, e.g. polymers.
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GROMACS supports all the usual algorithms you expect from a
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modern molecular dynamics implementation, (check the online
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reference or manual for details), but there are also quite a
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few features that make it stand out from the competition.
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2012-11-23 14:45:19 +00:00
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See: http://www.gromacs.org/About_Gromacs for details.
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2012-11-23 14:29:17 +00:00
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'';
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2016-08-02 18:50:55 +01:00
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platforms = platforms.unix;
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2012-11-23 14:29:17 +00:00
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};
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}
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