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gromacs package

gromacs 4.6.5-1 source package in Ubuntu

Changelog

gromacs (4.6.5-1) unstable; urgency=low


  * New upstream release.
  * rules: Override autodetection of CPU extensions on amd64 and i386; 
    force to SSE2 only, and provide new DEB_BUILD_OPTIONS=cpuopt flag to
    re-enable autodetection for local builds.  (Closes: #725013)
  * rules: Fix misplaced COPYING symlink in gromacs-data.
  * source/lintian-overrides: Add overrides for outstanding lintian bugs
    #729096 (newer policy version), #724866 (libmpich-dev not virtual).
  * patches/20_manpages.patch: Fix formatting errors in the NAME line of
    several man pages.
  * gromacs-data.doc-base: Change root to getting_started.html.  The
    shipped HTML documentation is slowly being eliminated in favor of a
    wiki on gromacs.org.

 -- Nicholas Breen <email address hidden>  Mon, 09 Dec 2013 10:40:36 -0800

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

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gromacs_4.6.5.orig.tar.gz 10.5 MiB a7242f315963a111e87fd28795696b1e818ac97479788356c4f73a04e9cdef09
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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.
 .
 GROMACS offers entirely too many features for a brief description to do it
 justice. A more complete listing is available at
 <http://www.gromacs.org/content/view/12/176/>.

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-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.

gromacs-mpich: Molecular dynamics sim, binaries for MPICH 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 MPICH (v3) interface. It is suitable for nodes of a
 processing cluster, or for multiprocessor machines.

gromacs-openmpi: Molecular dynamics sim, binaries for OpenMPI 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 OpenMPI interface. It is suitable for nodes of a
 processing cluster, or for multiprocessor machines.