Source: gromacs Section: science Priority: optional Maintainer: Debichem Team Uploaders: Nicholas Breen Build-Depends: architecture-is-64-bit, bash-completion, chrpath, cmake (>= 3.13), debhelper-compat (= 13), dh-python, libblas-dev, libboost-dev, libfftw3-dev, libhwloc-dev, liblapack-dev, libmuparser-dev (>= 2.3.4), lsb-release, mpi-default-bin, mpi-default-dev, pkgconf, python3-dev, python3-mpi4py, python3-networkx, python3-numpy, python3-pybind11, python3-pytest, zlib1g-dev Build-Depends-Indep: doxygen, furo, ghostscript, graphicsmagick, graphviz, mscgen, python3-pygments, python3-sphinx, python3-sphinx-argparse, python3-sphinx-copybutton, python3-sphinx-inline-tabs, python3-sphinxcontrib.autoprogram, python3-sphinxcontrib.plantuml, rdfind, symlinks, tex-gyre, texlive-fonts-recommended, texlive-latex-base, texlive-latex-extra Rules-Requires-Root: no Standards-Version: 4.7.0 Vcs-Browser: https://salsa.debian.org/debichem-team/gromacs Vcs-Git: https://salsa.debian.org/debichem-team/gromacs.git Homepage: https://www.gromacs.org/ Package: gromacs Architecture: any Depends: gromacs-data (= ${source:Version}), sse4.2-support [amd64], ${misc:Depends}, ${shlibs:Depends} Breaks: gromacs-mpich (<< 2021.1-2), gromacs-openmpi (<< 2021.1-2), gromacs-mpi (<< 2022~) Replaces: gromacs-mpich (<< 2021.1-2), gromacs-openmpi (<< 2021.1-2), gromacs-mpi (<< 2022~) Recommends: cpp, mpi-default-bin 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. . This package contains variants both for execution on a single machine, and using the MPI interface across multiple machines. Package: gromacs-data Architecture: all Multi-Arch: foreign Depends: libjs-mathjax, ${misc:Depends} Recommends: gromacs 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: libgromacs9 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: libfftw3-dev, libgromacs9 (= ${binary:Version}), ${misc:Depends}, ${shlibs:Depends} Recommends: gromacs-data Suggests: mpi-default-bin, mpi-default-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: libnblib-gmx0 Architecture: any Multi-Arch: same Section: libs Depends: ${misc:Depends}, ${shlibs:Depends} Breaks: libgromacs6 (<< 2021~beta2-2) Replaces: libgromacs6 (<< 2021~beta2-2) Description: GROMACS molecular dynamics sim, NB-LIB 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. . The goal of NB-LIB is to enable researchers to programmatically define molecular simulations. Traditionally these have been performed using a collection of executables and a manual workflow followed by a “black-box” simulation engine. NB-LIB allows users to script a variety of novel simulation and analysis workflows at a more granular level. . This package contains the shared library, libnblib-gmx. Package: libnblib-gmx-dev Architecture: any Section: libdevel Depends: libnblib-gmx0 (= ${binary:Version}), ${misc:Depends}, ${shlibs:Depends} Recommends: libgromacs-dev (= ${binary:Version}), Suggests: gromacs (= ${binary:Version}) Breaks: libgromacs-dev (<< 2021~beta2-2), libnblib-dev (<< 2022-1) Replaces: libgromacs-dev (<< 2021~beta2-2), libnblib-dev (<< 2022-1) Description: GROMACS molecular dynamics sim, NB-LIB 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. . The goal of NB-LIB is to enable researchers to programmatically define molecular simulations. Traditionally these have been performed using a collection of executables and a manual workflow followed by a “black-box” simulation engine. NB-LIB allows users to script a variety of novel simulation and analysis workflows at a more granular level. . This package contains header files for NB-LIB. For the legacy GROMACS API, see libgromacs-dev.