File gromacs.changes of Package gromacs
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Mon Jun 4 16:09:35 UTC 2012 - toddrme2178@gmail.com
- Clean up spec file
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Wed Sep 21 13:32:02 UTC 2011 - kkaempf@suse.com
- Clean up spec file
- Update to 4.5.5
- Improved pdb2gmx -chainsep option and reintroduced the -merge option.
- Fixed mdrun file appending truncating files to 0 bytes when
continuation runs stopped before writing new output.
- Fixed COM pulling with multiple constraints checking the
convergence of one constraint instead of all.
- Fixed some dihedrals in sugars in Gromos53a5/6 working on the
wrong atoms.
- AmberGS force field is now based on Amber94 instead of Amber96.
- Moved hydrogens in Charmm27 protein termini to separate charge
groups and added ACE and CT3 residue types.
- Many small fixes which avoid termination with fatal errors or
crashes in mdrun and tools.
- Many small updates to the manual pages of programs.
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Tue Mar 22 08:37:59 UTC 2011 - kkaempf@novell.com
- Update to 4.5.4
- Fixed pdb2gmx picking up force field from local instead of
library directory
- Made pdb2gmx vsite generation work again for certain His
namings.
- Fixed incorrect virial and pressure averages with certain
nst... values (instantaneous values correct)
- Fixed incorrect cosine viscosity output
- New -multidir alternative for mdrun -multi option
- Several minor fixes in analysis tools
- Several updates to the program documentation
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Wed Nov 10 08:07:38 UTC 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
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Thu Oct 7 07:24:01 UTC 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
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Sat May 22 19:29:07 UTC 2010 - cristian.rodriguez@opensuse.org
- read "/dev/urandom" instead of /dev/random
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Sat Jun 20 14:07:02 CEST 2009 - coolo@novell.com
- fix build with automake 1.11
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Fri Jan 9 18:33:46 CET 2009 - crrodriguez@suse.de
- remove static libraries and "la" files
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Tue Oct 7 20:32:58 CEST 2008 - kkaempf@suse.de
- Fix buffer overflow (gcc static detection) in calcmu.c
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Mon Oct 16 01:24:15 CEST 2006 - schwab@suse.de
- Use install-exec-hook instead of install-hook.
- Use AM_PROG_AS.
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Wed Jul 19 10:11:29 CEST 2006 - kkaempf@suse.de
- update to 3.3.1
see http://www.gromacs.org for a complete list of changes.
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Mon Jun 19 13:09:31 CEST 2006 - schwab@suse.de
- Set datadir.
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Wed Jan 25 21:36:21 CET 2006 - mls@suse.de
- converted neededforbuild to BuildRequires
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Mon Dec 19 15:00:36 CET 2005 - ro@suse.de
- added .so symlink to filelist
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Wed Aug 11 20:11:06 CEST 2004 - kkaempf@suse.de
- bugfix update to 3.2.1
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Mon Feb 23 18:34:10 CET 2004 - kkaempf@suse.de
- rename 'disco' to 'g_disco' to avoid nameclash with package mono
- build with -fno-strict-aliasing
- return value from main()
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Tue Feb 17 18:42:05 CET 2004 - kkaempf@suse.de
- remove obsolete libtool from "configure.ac".
- use proper automake syntax in "acinclude.m4".
- add missing FF.dat as advised on gromacs-users mailing list.
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Tue Feb 3 10:13:09 CET 2004 - kkaempf@suse.de
- update to 3.2
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Sat Jan 10 11:51:34 CET 2004 - adrian@suse.de
- add %run_ldconfig
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Fri Jun 13 13:51:26 CEST 2003 - kukuk@suse.de
- Add missing directories to filelist and fix permissions
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Thu Nov 21 00:34:18 CET 2002 - ro@suse.de
- work around automake problem
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Fri Nov 15 11:42:59 CET 2002 - uli@suse.de
- removed lesstif from neededforbuild (not used)
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Mon Nov 11 23:49:54 CET 2002 - ro@suse.de
- changed neededforbuild <xf86 xshared xdevel> to <x-devel-packages>
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Tue Oct 29 12:55:11 CET 2002 - ro@suse.de
- removed own libtool hacks from acinclude.m4
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Mon Jul 29 10:46:44 CEST 2002 - kkaempf@suse.de
- Initial version 3.1.4
