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alexxy/gromacs.git
2011-01-13
Carsten Kutzner
Enforced rotation: added fit type 'potential'
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2011-01-12
Teemu Murtola
Added Doxygen support for limited documentation.
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2011-01-10
Teemu Murtola
Added a C++ template for analysis tools.
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2011-01-09
Teemu Murtola
Moved protonate and tpbconv to src/programs/.
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2011-01-09
Teemu Murtola
Removed libgmxpreprocess from CMake.
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2011-01-09
Teemu Murtola
Moved x2top, gmxcheck and gmxdump to src/programs/.
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2011-01-09
Teemu Murtola
Moved pdb2gmx from src/kernel/ to src/programs/pdb2gmx/.
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2011-01-09
Teemu Murtola
Moved grompp from src/kernel/ to src/programs/grompp/.
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2011-01-09
Teemu Murtola
Moved mdrun from src/kernel/ to src/programs/mdrun/.
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2011-01-09
Teemu Murtola
Added basic Doxygen support for CMake.
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2011-01-04
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2011-01-04
ckutzne
Fixed inconvenient output file names if -sep is used...
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2011-01-04
Berk Hess
fixed grompp looking for include files in double relati...
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2011-01-03
Teemu Murtola
Merge branch 'cpp-migration'
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2011-01-03
Teemu Murtola
Added g_select for the new framework.
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2010-12-26
Teemu Murtola
Removed an obsolete file.
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2010-12-26
Teemu Murtola
Fixed issues with header installation.
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2010-12-26
Teemu Murtola
Merge branch 'cpp-analysis'
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2010-12-26
Teemu Murtola
Merge commit '0e52c9073c31ddc1cdc23f0cbf867ad1c9e72524...
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2010-12-26
Teemu Murtola
Moved selection and trajana modules to src/gromacs/.
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2010-12-26
Teemu Murtola
Merge commit '4d39dbdaa88b63df182fb3ca1d9133f2809277c1...
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2010-12-26
Teemu Murtola
Merge branch 'release-4-5-patches'
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2010-12-26
Teemu Murtola
Deleted leftover files from the migration.
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2010-12-26
Teemu Murtola
Removed autoconf files from moved directories.
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2010-12-23
David van der...
Merge branch 'release-4-5-patches'
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2010-12-23
David van der...
Fixed bug in statistics which did not allow fitting...
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2010-12-22
Berk Hess
removed incorrect citation print of Engin2010 for pull...
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2010-12-21
Berk Hess
pme.c work-around for MPI fatal error in pme with partt...
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2010-12-16
Berk Hess
fixed incorrect LJ table in mdrun with reppow!=12
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2010-12-16
Berk Hess
removed editconf warning on box distance with -bt
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2010-12-16
Rossen Apostolov
Another test commit
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2010-12-15
Rossen Apostolov
Test commit
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2010-12-13
Berk Hess
fixed tpbconv time options leading to negative nsteps...
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2010-12-11
David van der...
Merge branch 'release-4-5-patches'
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2010-12-11
David van der...
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-12-11
David van der...
Merge branch 'master' of git.gromacs.org:gromacs
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2010-12-11
David van der...
Merge branch 'release-4-5-patches'
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2010-12-11
David van der...
Added 1 quote.
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2010-12-10
Pär Bjelkmar
Added CHARMM neutral lysine, LYN, to residuetypes.dat.
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2010-12-10
Christoph Junghans
Fixed wrong path ordering in GMX.bash introduced in...
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2010-12-09
David van der...
Merge branch 'release-4-5-patches'
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2010-12-09
David van der...
Added fatal error for when people use energy files...
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2010-12-06
Mark Abraham
Added comments and workaround for IBM's BlueGene(/L...
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2010-12-02
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2010-12-02
ckutzne
Fixed typo.
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2010-11-30
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-11-30
ckutzne
Proper appending with enforced rotation output files.
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2010-11-29
Christoph Junghans
GMXRC.* - fixed bug #614
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2010-11-29
Christoph Junghans
added power6 flags from Markus Rampp
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2010-11-28
David van der...
Merge branch 'release-4-5-patches'
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2010-11-28
David van der...
Fixed bugzilla 616 about formatting in the help text.
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2010-11-26
David van der...
Fixed SEGV bug in g_sham.
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2010-11-26
Carsten Kutzner
Enforced rotation: fixed torque calculation for FLEX...
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2010-11-24
Berk Hess
fixed segv in grompp due to gmxcpp not checking for...
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2010-11-24
Christoph Junghans
configure: build shared libs unless mpi enabled (bug...
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2010-11-23
Carsten Kutzner
Merge branch 'master' of git.gromacs.org:gromacs
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2010-11-23
Carsten Kutzner
Enforced rotation: code cleanup
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2010-11-22
Mark Abraham
Added a hint to the documentation for creating .tpr...
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2010-11-19
ckutzne
Fixed segv in gmx_pme_error when gromacs compiled with...
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2010-11-19
Sander Pronk
Fixed TMPI_WAIT_FOR_NO_ONE deadlock.
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2010-11-18
David van der...
Made printing in check_multi_init conditional, dependin...
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2010-11-18
Carsten Kutzner
Better description of rotation options
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2010-11-17
Teemu Murtola
Moved src/gmxlib/ to src/gromacs/gmxlib/.
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2010-11-17
Teemu Murtola
Moved src/mdlib/ to src/gromacs/mdlib/.
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2010-11-17
Teemu Murtola
Moved include/ to src/gromacs/legacyheaders/.
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2010-11-17
Carsten Kutzner
Removed unnecessary include
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2010-11-17
Carsten Kutzner
Merge branch 'rotation'
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2010-11-17
Carsten Kutzner
Merge branch 'release-4-5-patches'
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2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-15
Carsten Kutzner
Enforced rotation: define Gaussian norm
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2010-11-15
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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2010-11-15
Carsten Kutzner
Enforced rotation: use the right tpx_version
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2010-11-15
Carsten Kutzner
Enforced rotation: set the right tpx_version
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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
Merge branch 'master' into rotation
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2010-11-08
Carsten Kutzner
Merge branch 'rotation-4-5' into rotation
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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
Teemu Murtola
Merge branch 'release-4-5-patches'
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2010-11-05
David van der...
Fixed compilation issue.
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2010-11-05
David van der...
Fixed compilation issue.
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2010-11-05
David van der...
Added flag to gmx_stats_get_point
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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
Merge branch 'rotation-4-5' into rotation
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2010-11-05
Carsten Kutzner
Flexible RMSD fitting is now optionally mass-weighted
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