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alexxy/gromacs.git
2010-09-10
Szilard Pall
Merge remote branch 'origin/release-4-5-patches'
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2010-09-10
Berk Hess
removed tip5p from charmm27.ff/watermodels.dat, since...
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2010-09-10
Berk Hess
made sure the energy history from a checkpoint file...
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2010-09-10
Teemu Murtola
CMake documentation improvements (bug #539).
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2010-09-09
Mark Abraham
Added TIP5p to CHARMM forcefield by analogy with AMBER0...
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2010-09-09
Mark Abraham
Spelling fix
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2010-09-09
Sander Pronk
Fixed a deadlock while closing files.
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2010-09-09
Berk Hess
added SSE overflow check for TPI
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2010-09-09
Berk Hess
the force tables are now continued linearly from nearly...
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2010-09-09
Sander Pronk
Fixed segv in trajana due to wrong cell index calculation.
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2010-09-09
Szilard Pall
added gmx_membed.c to CMakeLists.txt for mdrun
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2010-09-09
Gerrit Groenhof
added environment variable to run orca in parallel
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2010-09-09
Gerrit Groenhof
added environment variable to run orca in parallel
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2010-09-08
Sander Pronk
Fixed segv while reading overly long lines in xvgr.c
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2010-09-08
hess
mdrun now also generates a fatal error for nnodes with...
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2010-09-08
Szilard Pall
Fixed binary/lib suffixing inconsistencies (bug 539)
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2010-09-08
Berk Hess
improved the automatic choice of the number of PME...
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2010-09-08
Per Larsson
Fixed atomtype H0 for GBSA in amber03
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2010-09-08
Berk Hess
added MCH3S atom type for Charmm for virtual sites...
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2010-09-08
Mark Abraham
Added note to g_covar about memory costs and managing...
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2010-09-07
Berk Hess
changed the order of the outer loops in the fft5d trans...
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2010-09-07
Rossen Apostolov
Merge branch 'release-4-5-patches'
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2010-09-07
Berk Hess
removed empty edr and xtc files with nm
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2010-09-07
Berk Hess
removed (nan) average printing with normal modes
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2010-09-07
Berk Hess
fixed crash with parallel nm with cut-off's
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2010-09-07
Szilard Pall
fixed warnings caused by some uninitialized variables
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2010-09-07
Sander Pronk
Fixed segfault in g_bar with unequally distributed...
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2010-09-06
Szilard Pall
Merge branch 'release-4-5-patches'
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2010-09-06
Szilard Pall
Mark advanced variables/options that are not relevant...
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2010-09-06
Szilard Pall
Mark advanced GMX_BINARY_SUFFIX and GMX_LIBS_SUFFIX...
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2010-09-06
Rossen Apostolov
Added a note that running in double precision is slower.
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2010-09-06
Rossen Apostolov
A lot of CMake options are now marked as advanced since...
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2010-09-06
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-09-06
Sander Pronk
Fixed reading of older .xvg file formats in g_bar
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2010-09-06
Teemu Murtola
Improved package version handling in CMake.
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2010-09-06
Sander Pronk
Fixed misinterpretation of -b and -e in g_bar.
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2010-09-03
Sander Pronk
Added missing windows thread files to distribution...
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2010-09-02
Rossen Apostolov
Another missing CMake file.
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2010-09-02
Rossen Apostolov
Merge branch 'release-4-5-patches'
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2010-09-02
Rossen Apostolov
Updated the version numbers to 4.5.1.
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2010-09-02
Rossen Apostolov
Added for distribution missing CMake specific files.
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2010-09-02
Mark Abraham
Fix spelling error
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2010-09-01
Rossen Apostolov
New release: 4.5 (final). Yay!!!
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2010-09-01
Erik Lindahl
Removed lots of unnecessary messages to stdout from...
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2010-09-01
Erik Lindahl
Added Gerrit to the list of authors. Sorry for forgetti...
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2010-09-01
Rossen Apostolov
Added g_rmsdist and g_rotmat to the CMake build system
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2010-09-01
Sander Pronk
Shared libraries off by default on Windows.
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2010-09-01
Carsten Kutzner
Fixed make_edi when no fitting was done in g_covar
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2010-09-01
Sander Pronk
Added support for PGI atomics in thread_mpi.
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2010-09-01
Szilard Pall
Updated list of supported GPUs
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2010-09-01
Mark Abraham
Formatting fixes to documentation
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2010-09-01
Sander Pronk
Final thread_mpi fixes (ppc works, no deadlocks on...
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2010-09-01
Mark Abraham
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-09-01
Mark Abraham
make_opt.html now doesn't use <h4>, rather it uses...
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2010-09-01
Mark Abraham
General fixes
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2010-09-01
Rossen Apostolov
Small update of the GPU related documentation.
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2010-09-01
Sander Pronk
Code reorg in thread_mpi
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2010-09-01
hess
cleaner implementation of close_nblist with comments...
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2010-09-01
Rossen Apostolov
Small update of the GPU related documentation.
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2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-09-01
Sander Pronk
Code reorg in thread_mpi
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2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Erik Lindahl
Made the options program for the latex manual compile...
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2010-08-31
Erik Lindahl
Fixed typo in src/contrib/Makefile.am
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2010-08-31
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Erik Lindahl
Fixed incorrect call to gmx_finalize() in gmx_pme_error()
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2010-08-31
Erik Lindahl
Added final newline to avoid compiler warning in sfactor.h
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2010-08-31
Rossen Apostolov
OpenMM now accepts cut-off method, since it's needed...
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2010-08-31
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Erik Lindahl
Added Cpack support
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2010-08-31
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Sander Pronk
Fixed memory ordering issue on ppc with gcc&xlc.
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2010-08-31
Szilard Pall
Merge branch 'release-4-5-patches' of git://git.gromacs...
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2010-08-31
Szilard Pall
Improved option disabling on switching to OpenMM build...
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2010-08-31
Szilard Pall
fixed/improved cmake FFTW3 detection
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2010-08-31
Sander Pronk
thread_mpi fixes: gcc works on power7, xlc still does...
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2010-08-31
Szilard
Removed leftover debug message from openmm_wrapper
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2010-08-31
Teemu Murtola
Fixed CMake libxml2 detection.
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2010-08-31
Berk Hess
avoided creation of neighborlists without j-particles
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2010-08-31
Erik Lindahl
Added label writing capability to editconf when used...
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2010-08-31
Christoph Junghans
Revert "Disabled building template because it does...
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2010-08-31
Erik Lindahl
Added check for <2 frames when autocorrelation is reque...
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2010-08-31
Erik Lindahl
Moved buggy and unsupported g_sdf to contrib directory...
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2010-08-31
Sander Pronk
Fixed warning in gmx_energy
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2010-08-30
hess
g_rms now allows for more atoms in trx than tpr
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2010-08-30
hess
small changes to grompp documentation
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2010-08-30
David van der...
Disabled compilation of g_membed for the time being.
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2010-08-30
David van der...
Merge branch 'release-4-5-patches'
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2010-08-30
David van der...
Added one quote.
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2010-08-30
Christoph Junghans
fixed Template.mak
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2010-08-30
Christoph Junghans
fixed a typo in old libxdrf fortran wrapper
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2010-08-30
Erik Lindahl
Improved handling of include paths in gmxcpp from Teemu
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2010-08-30
Christoph Junghans
forcerec.c: added missing int
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2010-08-30
Teemu Murtola
Cosmetic fix to include/CMakeLists.txt.
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2010-08-30
Sander Pronk
grompp calculates output size with dh data estimate.
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2010-08-30
Sander Pronk
Clearer error messages in g_energy.
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2010-08-30
Sander Pronk
Fixed the g_energy -odh option to be less confusing.
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2010-08-30
hess
Corrected trjconv check for topology presence, see...
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2010-08-30
Mark Abraham
Made a pdb2gmx message less cryptic when it finds multi...
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2010-08-29
Sander Pronk
Made the dhdl_derivatives option do something when...
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