Ubuntu
gromacs package

gromacs 2021.4-2 source package in Ubuntu

Changelog

gromacs (2021.4-2) unstable; urgency=medium

  * Cherry-pick upstream merge request 2172, widening tolerance for one
    build-time test (GammaDistributionTest.Output) that fails on a few
    architectures.

 -- Nicholas Breen <email address hidden>  Mon, 08 Nov 2021 18:00:11 -0800

Upload details

Uploaded by:
Debichem Team
Uploaded to:
Sid
Original maintainer:
Debichem Team
Architectures:
any all
Section:
science
Urgency:
Medium Urgency

See full publishing history Publishing

Series Pocket Published Component Section
Jammy release universe science

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File Size SHA-256 Checksum
gromacs_2021.4-2.dsc 2.9 KiB bf4c133cf568101146756f4c806941eae6a44a83e175c180657b85a43432e647
gromacs_2021.4.orig-regressiontests.tar.gz 46.3 MiB 089dbca811bcc36e0af6ab51665300c89e4f1de72402a407d71102375647d0e0
gromacs_2021.4.orig.tar.gz 36.3 MiB cb708a3e3e83abef5ba475fdb62ef8d42ce8868d68f52dafdb6702dc9742ba1d
gromacs_2021.4-2.debian.tar.xz 39.9 KiB 61debdddacb291337eafee26b1ce52b773196bb801591f833b65bf1c5722e422

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.

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
gromacs-mpi: Molecular dynamics sim, binaries for MPI parallelization

 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 only the core simulation engine with parallel
 support using the default MPI interface on the chosen architecture. It is
 suitable for nodes of a processing cluster, or for multiprocessor machines.

gromacs-mpi-dbgsym: debug symbols for gromacs-mpi
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.

libgromacs6: 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.

libgromacs6-dbgsym: No summary available for libgromacs6-dbgsym in ubuntu kinetic.

No description available for libgromacs6-dbgsym in ubuntu kinetic.

libnblib-dev: No summary available for libnblib-dev in ubuntu kinetic.

No description available for libnblib-dev in ubuntu kinetic.

libnblib0: 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.

libnblib0-dbgsym: debug symbols for libnblib0