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| Name: gromacs | Distribution: openSUSE 11.4 |
| Version: 4.5.3 | Vendor: openSUSE |
| Release: 3.3 | Build date: Wed Feb 23 01:08:36 2011 |
| Group: Productivity/Scientific/Chemistry | Build host: build03 |
| Size: 15816850 | Source RPM: gromacs-4.5.3-3.3.src.rpm |
| Packager: http://bugs.opensuse.org | |
| Url: http://www.gromacs.org | |
| Summary: Molecular Dynamics Package | |
GROMACS is a versatile and extremely well optimized package to perform
molecular dynamics computer simulations and subsequent trajectory
analysis. It is developed for biomolecules like proteins, but the
extremely high performance means it is used also in several other field
like polymer chemistry and solid state physics. This version has the
dynamic libs and executables; to hack new utility programs you also
need the headers and static libs in gromacs-dev. Linux kernel 2.4 or
later is STRONGLY recommended on Pentium III and later processors since
GROMACS then can use assembly loops with SSE instructions.
Authors:
--------
David van der Spoel <spoel@gromacs.org>
Berk Hess <hess@gromacs.org>
Erik Lindahl <lindahl@gromacs.org>
GPLv2+
* Wed Nov 10 2010 kkaempf@novell.com
- Update to 4.5.3
- Double precision energy file reading
- CHARMM and GB issues
- Support for Altivec (PowerPC) with CMake
- Running binaries within the CMake build tree is now possible
- Various other fixes
* Thu Oct 07 2010 kkaempf@novell.com
- Update to 4.5.1
- fix bnc#642828 (CVE-2010-4001: Insecure use of LD_LIBRARY_PATH)
See http://www.gromacs.org/About_Gromacs/Release_Notes/Version_4.5
for a full list of changes
- 2D decomposition support for PME: improved load balancing with
up to 40% overall performance improvement for large systems.
- Memory usage is improved for very large systems, allowing
simulations of >100 million atoms.
- Running on multi-core nodes now automatically uses thread-
based parallelization.
- GPU computing support
- Check-pointing is made more secure:MD5sum are used to verify
that all files are correctly in-place before a simulation is
appended. Output file appending at continuation is turned on
by default
- Full Cmake support. Autoconf/automake will be deprecated after
the final 4.5 release!
- Full support for 7 AMBER force fields
- Support for CHARMM27, including cmap for dihedrals
- Efficient Generalized-Born implicit solvent support including
the Still/HCT/OBC-models to compute the Born radii, a novel way
of tabulating the generalized Born-interaction formula for
greater speed, and optimized SSE-routines for both cut-off and
all-vs-all simulations.
- Support for nucleic acid simulations
- Support for Velocity-Verlet integrators for reversible T- and
P-coupling; MTTK pressure control integrators; Nose-Hoover
chains
- Support for Bennett acceptance ratio (BAR) free energy
calculations
- Decoupling group setup for free energy
- File formats: All GROMACS tools can now read any VMD supported
trajectory format, without converting trajectory first. (VMD
is required)
- g_rdf was a little bit enhanced that structure factors can be
calculated for any system, by supplying the necessary data via
sfactor.dat. Most of the common atomtypes are already contained,
but everybody who needs more freedom can enhance the table
- Library support for "dynamic index groups" based on textual
selections (experimental feature). See the tool g_select, the
included template.c, or Doxygen documentation for information on
how to write analysis tools using the library. Existing tools
have not (yet) been converted.
- g_tune_pme: For a given number of processes or threads this tool
systematically times mdrun with various numbers of PME-only nodes
and determines which setting is fastest. It also checks whether
performance can be enhanced by shifting load between the real and
the reciprocal space part of the Ewald sum.
- g_membed: a very convenient utility for embedding membrane
proteins into equilibrated lipid bilayers
* Sat May 22 2010 cristian.rodriguez@opensuse.org
- read "/dev/urandom" instead of /dev/random
* Sat Jun 20 2009 coolo@novell.com
- fix build with automake 1.11
* Fri Jan 09 2009 crrodriguez@suse.de
- remove static libraries and "la" files
* Tue Oct 07 2008 kkaempf@suse.de
- Fix buffer overflow (gcc static detection) in calcmu.c
* Sun Oct 15 2006 schwab@suse.de
- Use install-exec-hook instead of install-hook.
- Use AM_PROG_AS.
* Wed Jul 19 2006 kkaempf@suse.de
- update to 3.3.1
see http://www.gromacs.org for a complete list of changes.
* Mon Jun 19 2006 schwab@suse.de
- Set datadir.
* Wed Jan 25 2006 mls@suse.de
- converted neededforbuild to BuildRequires
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Fabrice Bellet, Mon May 13 09:48:01 2013