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gromacs package

gromacs 2022.4-2 source package in Ubuntu

Changelog

gromacs (2022.4-2) unstable; urgency=medium

  * Update Depends: for libgromacs-dev from fftw3-dev to libfftw3-dev.

 -- Nicholas Breen <email address hidden>  Wed, 30 Nov 2022 21:02:26 -0800

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Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
amd64 arm64 mips64el ppc64el s390x ia64 kfreebsd-amd64 ppc64 riscv64 sparc64 all
Section:
science
Urgency:
Medium Urgency

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gromacs_2022.4-2.dsc 3.4 KiB 569e167bed6cde3bd4541777438665c61d0d2edb2cab9a8e1b87a55ec0877ef8
gromacs_2022.4.orig-regressiontests.tar.gz 46.4 MiB 636d1721f8d6bb78364e594a0558c8629d07c29a414badea38dae624d1ded16a
gromacs_2022.4.orig.tar.gz 38.5 MiB c511be602ff29402065b50906841def98752639b92a95f1b0a1060d9b5e27297
gromacs_2022.4-2.debian.tar.xz 35.1 KiB 36c299e0a0e1ccef2ada55771329ddf15a473aee5439b60c0e882ed6400f1e2e

Available diffs

No changes file available.

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.

libgromacs7: 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.

libgromacs7-dbgsym: debug symbols for libgromacs7
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