Ubuntu
gromacs package

gromacs 2022.3-1 source package in Ubuntu

gromacs (2022.3-1) unstable; urgency=medium

  * New upstream release.

 -- Nicholas Breen <email address hidden>  Fri, 02 Sep 2022 17:59:14 -0700

Architectures:: amd64 arm64 mips64el ppc64el s390x ia64 kfreebsd-amd64 ppc64 riscv64 sparc64 all

Series	Pocket	Published	Component	Section

File	Size	SHA-256 Checksum
gromacs_2022.3-1.dsc	3.4 KiB	481ec5d49a9f17df01fbf77112ef8aa8cb92bb6e1fc4316012bed65cc1a9d6b6
gromacs_2022.3.orig-regressiontests.tar.gz	46.4 MiB	f90da711c9717e0d0c93efb1180c67fefa8a5a8afd64d6101e97a849edbed84a
gromacs_2022.3.orig.tar.gz	38.5 MiB	14cfb130ddaf8f759a3af643c04f5a0d0d32b09bc3448b16afa5b617f5e35dae
gromacs_2022.3-1.debian.tar.xz	35.0 KiB	878783320375da961f1b39c561553c37ef43fceaa8cbdcc54fb7c207b5faa5dc

No changes file available.

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.

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.

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.