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gromacs package

gromacs 2023.3-1ubuntu1 source package in Ubuntu

Changelog

gromacs (2023.3-1ubuntu1) noble; urgency=medium

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

 -- Steve Langasek <email address hidden>  Wed, 06 Dec 2023 11:18:27 -0800

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

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File Size SHA-256 Checksum
gromacs_2023.3.orig-regressiontests.tar.gz 46.4 MiB cbb1d44af1db313ddbc8c9dde28e8cc018d63f45e0f9c206d87cf5422f17abb0
gromacs_2023.3.orig.tar.gz 40.1 MiB 4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb
gromacs_2023.3-1ubuntu1.debian.tar.xz 35.6 KiB 745d7caafb80d18cd90b8e8b957410e7c0201033efece890078e77f4844f3d52
gromacs_2023.3-1ubuntu1.dsc 3.7 KiB ec913e913f35c869330779695038c2fae1e48e9dbf77536526e778387550ca81

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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