67 lines
1.9 KiB
Nix
67 lines
1.9 KiB
Nix
{ stdenv
|
|
, fetchurl
|
|
, cmake
|
|
, singlePrec ? true
|
|
, mpiEnabled ? false
|
|
, fftw
|
|
, openmpi
|
|
, perl
|
|
}:
|
|
|
|
stdenv.mkDerivation {
|
|
name = "gromacs-2020.3";
|
|
|
|
src = fetchurl {
|
|
url = "ftp://ftp.gromacs.org/pub/gromacs/gromacs-2020.3.tar.gz";
|
|
sha256 = "1acjrhcfzpqy2dncblhj97602jbg9gdha4q1bgji9nrj25lq6cch";
|
|
};
|
|
|
|
nativeBuildInputs = [ cmake ];
|
|
buildInputs = [ fftw perl ]
|
|
++ (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;
|
|
};
|
|
}
|