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gromacs package

gromacs 2023.1-2ubuntu1 source package in Ubuntu

Changelog

gromacs (2023.1-2ubuntu1) mantic; urgency=low

  * Merge from Debian unstable. Remaining changes:
    - Force use of gcc-11 on ppc64el to work around failures.

gromacs (2023.1-2) unstable; urgency=medium

  * Upload to unstable, after the bookworm release.
  * Remove kfreebsd-amd64 from supported architectures.

gromacs (2023.1-1) experimental; urgency=medium

  * New upstream release.

 -- Steve Langasek <email address hidden>  Fri, 16 Jun 2023 00:18:52 -0700

Upload details

Uploaded by:
Steve Langasek
Uploaded to:
Mantic
Original maintainer:
Ubuntu Developers
Architectures:
amd64 arm64 mips64el ppc64el s390x ia64 ppc64 riscv64 sparc64 all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Mantic release universe science

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File Size SHA-256 Checksum
gromacs_2023.1.orig-regressiontests.tar.gz 46.4 MiB 1578165b8062e290f2977a83cb4efefbe4a6225707b9d095f15cab78c8996a7d
gromacs_2023.1.orig.tar.gz 40.0 MiB eef2bb4a6cb6314cf9da47f26df2a0d27af4bf7b3099723d43601073ab0a42f4
gromacs_2023.1-2ubuntu1.debian.tar.xz 35.4 KiB b49c65609a4bfc6e4040004bd23cb2752387fc7cfc3b95983f4653618926774c
gromacs_2023.1-2ubuntu1.dsc 3.6 KiB fcdbae2f9b643893ceb638a3d908127c2864b881183d109be8ea7e3b1db7147f

View changes file

Binary packages built by this source

gromacs: 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.

gromacs-data: 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.

gromacs-dbgsym: debug symbols for gromacs
libgromacs-dev: 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.

libgromacs8: 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.

libgromacs8-dbgsym: debug symbols for libgromacs8
libnblib-gmx-dev: 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.

libnblib-gmx0: 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.

libnblib-gmx0-dbgsym: debug symbols for libnblib-gmx0