Source: gromacs Section: science Priority: optional Maintainer: Debichem Team Uploaders: Nicholas Breen Build-Depends: chrpath, cmake, debhelper-compat (= 13), libblas-dev, libboost-dev, libfftw3-dev, liblapack-dev, libmpich-dev (>= 3.4-5), libopenmpi-dev (>= 1.10.2-7), libx11-dev, lsb-release, mpich, openmpi-bin, zlib1g-dev Build-Depends-Indep: doxygen, ghostscript, graphviz, imagemagick, mscgen, python3-sphinx, rdfind, symlinks, texlive-fonts-recommended, texlive-latex-base, texlive-latex-extra Rules-Requires-Root: no Standards-Version: 4.5.1 Vcs-Browser: https://salsa.debian.org/debichem-team/gromacs Vcs-Git: https://salsa.debian.org/debichem-team/gromacs.git Homepage: http://www.gromacs.org/ Package: gromacs Architecture: any Depends: gromacs-data (= ${source:Version}), neon-support [armhf], sse2-support [i386], sse4.2-support [amd64 x32], ${misc:Depends}, ${shlibs:Depends} Recommends: cpp Suggests: pymol Description: Molecular dynamics simulator, with building and analysis tools 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 and lipids 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. Package: gromacs-data Architecture: all Multi-Arch: foreign Depends: libjs-mathjax, ${misc:Depends} Recommends: gromacs Conflicts: gromacs-doc Replaces: gromacs-doc Description: GROMACS molecular dynamics sim, data and documentation 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 and lipids 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. . This package contains architecture-independent topology and force field data, documentation, man pages, and example files. Package: libgromacs5 Architecture: any Multi-Arch: same Section: libs Depends: ${misc:Depends}, ${shlibs:Depends} Description: GROMACS molecular dynamics sim, shared libraries 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 and lipids 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. . This package contains the shared library, libgromacs. Package: libgromacs-dev Architecture: any Section: libdevel Depends: fftw3-dev, libgromacs5 (= ${binary:Version}), ${misc:Depends}, ${shlibs:Depends} Recommends: gromacs-data Suggests: gromacs-mpich (= ${binary:Version}) | gromacs-openmpi (= ${binary:Version}), libmpich-dev, libx11-dev, zlib1g-dev Description: GROMACS molecular dynamics sim, development kit 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 and lipids 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. . This package contains header files and static libraries for development purposes, plus sample Makefiles. Development components for MPI-enabled GROMACS builds also require their respective packages. Package: gromacs-mpich Architecture: any Depends: mpich, neon-support [armhf], sse2-support [any-i386], ${misc:Depends}, ${shlibs:Depends} Recommends: gromacs Suggests: gromacs-data Description: Molecular dynamics sim, binaries for MPICH parallelization 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 and lipids 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. . This package contains only the core simulation engine with parallel support using the MPICH (v3) interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines. Package: gromacs-openmpi Architecture: any Depends: neon-support [armhf], openmpi-bin (>= 1.2.3), sse2-support [any-i386], ${misc:Depends}, ${shlibs:Depends} Recommends: gromacs Suggests: gromacs-data Description: Molecular dynamics sim, binaries for OpenMPI parallelization 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 and lipids 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. . This package contains only the core simulation engine with parallel support using the OpenMPI interface. It is suitable for nodes of a processing cluster, or for multiprocessor machines.