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alexxy/gromacs.git
2010-11-15
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-12
Mark Abraham
Minor trjconv documentation formatting fix
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2010-11-12
Mark Abraham
g_densmap -od writes a .dat file and prevents writing...
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2010-11-09
Rossen Apostolov
New maintanance release: 4.5.3
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2010-11-09
Berk Hess
added -resnr option to editconf
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2010-11-09
Mark Abraham
GMX_POWERPC_INVSQRT should be OFF in CMakeLists.txt...
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2010-11-09
Berk Hess
fixed compiler warning in pdb2gmx.c
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2010-11-08
Rossen Apostolov
Reverting back GMX_DLOPEN to default ON
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2010-11-08
Roland Schulz
making error message for vmdio clearer (bug 598)
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2010-11-08
Pär Bjelkmar
Deleted redundant charmm27.ff/dna.r2b.
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2010-11-08
Rossen Apostolov
Disable GMX_DLOPEN by default.
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2010-11-08
Rossen Apostolov
Added support for Altivec kernels on POWERPC.
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2010-11-08
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-11-08
Carsten Kutzner
Enforced rotatin: Put in check for acos value; enhanced...
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2010-11-08
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-07
Mark Abraham
Made mdrun exit with a fatal error for EM or NM with...
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2010-11-06
Mark Abraham
Fixed .xvg legends for g_sas options -or and -oa
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2010-11-05
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-11-05
Pär Bjelkmar
More atom-based charge groups in CHARMM (termini and...
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2010-11-05
Carsten Kutzner
Flexible RMSD fitting is now optionally mass-weighted
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2010-11-05
Carsten Kutzner
Print warning when reference file is set but could...
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2010-11-05
Berk Hess
pdb2gmx now puts atoms with cgnr=-1 in separate charge...
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2010-11-05
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-04
Roland Schulz
print more information in case of lock error
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2010-11-04
Carsten Kutzner
Doxygen comment for dd_make_local_rotation_groups
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2010-11-04
Berk Hess
Fixed md.log being opened twice when appending, which...
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2010-11-04
Carsten Kutzner
Merge branch 'release-4-5-patches' into rotation-4-5
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2010-11-04
Carsten Kutzner
Updated normalization factor
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2010-11-04
hess
added GB params for charmm MCH3S
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2010-11-04
hess
clarified GB parameter error messages in grompp
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2010-11-03
Szilard Pall
now it's possible to run binaries in the build tree...
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2010-11-02
Berk Hess
fixed incorrect print in fatal error on charge group...
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2010-11-02
Berk Hess
proper defined of MAX_CHARGEGROUP_SIZE=32 in a single...
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2010-11-02
David van der...
Fixed bug 608 by throwing a fatal error in grompp.
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2010-11-02
Sander Pronk
Fixed double precision energy file reading + box matrix...
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2010-11-02
hess
fixed incorrect y result in mvmul_ur0, only used in...
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2010-10-30
Rossen Apostolov
Added back the "-dev" suffixes to the version strings.
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2010-10-30
Rossen Apostolov
New bugfix release: 4.5.2
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2010-10-30
Rossen Apostolov
For MPI builds, CMake will first try to compile a sampl...
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2010-10-30
Sander Pronk
Added Windows macro for snprintf.
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2010-10-29
Rossen Apostolov
added g_kinetics to the CMake build scripts
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2010-10-29
Szilard Pall
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-29
Szilard Pall
enabled GMX_PREFER_STATIC_LIBS CMake option for CYGWIN
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2010-10-29
Carsten Kutzner
Fixed segv in gmx_hbond
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2010-10-29
Szilard Pall
fixed the default for OpenMM plugin dir location (bug...
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2010-10-29
Szilard Pall
fixed make install-mdrun issue (bug #605)
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2010-10-29
Szilard Pall
(re)added "-dev" suffix for the CMake hardcoded version...
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2010-10-29
Szilard Pall
added CMake option GMX_PREFER_STATIC_LIBS (also fixes...
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2010-10-28
David van der...
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-28
Per Larsson
Fixed a bug in the all-vs-all sse gb kernels, where...
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2010-10-28
Berk Hess
added HEM to HEME renaming for Gromos and Charmm ff's
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2010-10-28
Berk Hess
fixed pdb2gmx chain merging bug (bugzilla 544)
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2010-10-27
hess
changed fftw2_empty to fftw3_empty in gmx_fft_fftw3.c
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2010-10-26
Berk Hess
fixed cycle print type cast issue on certain platforms...
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2010-10-24
Mark Abraham
Don't sprintf variable-sized input into fixed-size...
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2010-10-22
Mark Abraham
Re-enabled for BlueGene/L an optimization in the BG...
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2010-10-22
Mark Abraham
Rearranged cmake+BlueGene solution to have the same...
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2010-10-22
Mark Abraham
Made GMX_POWERPC_INVSQRT work properly on Power6 and...
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2010-10-22
Mark Abraham
Power6 FORTRAN kernels do not work on PPC440 or PPC450...
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2010-10-22
Mark Abraham
Fixing a trivial mangle introduced in b5d842ff1d94174b6...
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2010-10-22
Carsten Kutzner
Fixed segv in g_potential. Field output has now also...
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2010-10-22
Per Larsson
Added a check in grompp for the case with particles...
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2010-10-21
Berk Hess
clarified make_ndx error message
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2010-10-20
Mark Abraham
Fixed cmake to work with BlueGene/L. This fix does...
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2010-10-20
Sander Pronk
file reading error messages in g_bar less confusing.
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2010-10-20
Per Larsson
Removed code for calculating logarithms using a table
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2010-10-19
Berk Hess
changed enxio warning into fatal errors by default...
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2010-10-19
Per Larsson
Fixed a compiler warning introduced by commit 9ccc786e4...
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2010-10-19
Per Larsson
Replaced _mm_castsi128_pd with gmx_mm_castsi128_pd...
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2010-10-18
Per Larsson
Double precision GB energies are now summed corrently...
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2010-10-18
Sander Pronk
Tries recovery during errors in .edr files.
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2010-10-18
Sander Pronk
Better time checks in .edrs wihtout version numbers.
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2010-10-18
Sander Pronk
More stringent .edr file data checks.
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2010-10-18
Berk Hess
fixed atom type name case for methanol.itp in gromos43a1.ff
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2010-10-18
Teemu Murtola
Use CMake install for install-mdrun (bugs #549, #555)
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2010-10-18
Berk Hess
fixed possible overflow of unused variable in lincs
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2010-10-18
Berk Hess
added checks for rare events that would make variables...
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2010-10-15
Berk Hess
more fixes for TPI with PME, now really fixed bugzilla 590
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2010-10-13
Berk Hess
fixed g_velacc -m not automatically using -s
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2010-10-13
Teemu Murtola
Fixed selection problems with a minus sign.
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2010-10-13
Teemu Murtola
Fixed valgrind warnings in selections.
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2010-10-13
Teemu Murtola
Fixed more selection negation segfaults.
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2010-10-13
Teemu Murtola
Fixed segfaults with negations in selections.
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2010-10-13
Roland Schulz
make sure that the MANPATH is not set to only GMXMANPATH
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2010-10-12
Berk Hess
added note to g_density for using g_energy for normal...
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2010-10-12
Berk Hess
fixed incorrect dispersion correction for TPI with...
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2010-10-11
Roland Schulz
fixed spelling
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2010-10-09
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-09
Erik Lindahl
Fixed uninitialized variable warning in grompp.c
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2010-10-09
Roland Shulz
fixed d3b582c73
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2010-10-09
Roland Shulz
fixed 624db1bb
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2010-10-08
Berk Hess
fixed typo in checkpoint warning
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2010-10-08
Berk Hess
made combination of tpi and pme work again in parallel
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2010-10-08
Berk Hess
fixed combination of tpic with pme, pme mesh energy...
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2010-10-08
David van der...
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-10-08
Christoph Junghans
CMake: another fortran fix
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2010-10-08
Sander Pronk
Now really fixed locking of log file.
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2010-10-08
Roland Schulz
fixed locking of log file - broken by d750b9ce
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2010-10-07
hess
Made Charmm27 DNA and RNA termini (Michel Cuendet)...
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2010-10-07
Sander Pronk
cmake LIB environment variable check, and GMXRC check...
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