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alexxy/gromacs.git
2011-02-25
Carsten Kutzner
Added the -fix option to g_tune_pme for tuning of rcoul...
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2011-02-24
Berk Hess
also renamed options to g_options in Makefile.am
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2011-02-24
Berk Hess
added missing density factor to cosaccel 1/viscosity...
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2011-02-24
Berk Hess
pdb model numbers now start at 1
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2011-02-23
Szilard Pall
added cmake warning when the cache generated on another...
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2011-02-23
Berk Hess
fixed incorrect virial and pressure averages
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2011-02-21
Berk Hess
added support for harmonic potential (bond type 7)...
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2011-02-21
Berk Hess
made maximum load balancing tunable with env.var. GMX_D...
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2011-02-20
Berk Hess
fixed dynamic load balancing inactive with -gcom and...
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2011-02-20
Berk Hess
added some debug prints to gmxcpp.c
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2011-02-20
Sander Pronk
Minor fix for when write_dhdl_file=false and delta_lamb...
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2011-02-16
Carsten Kutzner
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-02-16
Carsten Kutzner
Fixed int overflow happening in genion when number...
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2011-02-16
Teemu Murtola
Fixed a rare bug in selection position handling.
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2011-02-16
Justin Lemkul
Add -tu option to g_hbond.
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2011-02-16
Mark Abraham
Clarified source of g_rmsf reference frame
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2011-02-15
Justin Lemkul
Small fix to improve xpm2ps output
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2011-02-13
Mark Abraham
Added workaround for F_GB13 duplicates
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2011-02-13
Mark Abraham
Fixed erroneous floating-point comparison
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2011-02-12
Mark Abraham
Added note about doing repeat invocations of genbox
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2011-02-11
Szilard Pall
fixed buggy detection of hostname and time of build...
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2011-02-11
Mark Abraham
Removed ancient CVS tag lines
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2011-02-11
Mark Abraham
Used some spacing to make code readable
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2011-02-11
Mark Abraham
Used symbolic constant more consistently
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2011-02-11
Mark Abraham
Made the "multiple settles" fatal error more helpful
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2011-02-10
Sander Pronk
Fixed a bug in g_energy -odh
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2011-02-04
Roland Schulz
using set_mm_ps to make pgi happy
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2011-02-03
Justin Lemkul
Fixed a typo.
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2011-02-02
Mark Abraham
Fixed minor issue with replica exchange
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2011-01-30
Erik Lindahl
Improved PBC handling for large molecules during cluste...
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2011-01-30
Erik Lindahl
Fixed the pbc cluster option of trjconv by switching...
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2011-01-29
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-29
David van der...
Added code in g_nmeig to compute the quantum correction...
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2011-01-28
Mark Abraham
Added forgotten file
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2011-01-28
Mark Abraham
Turned g_options into a normal GROMACS tool
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2011-01-28
Mark Abraham
Renamed src/tools/options.c
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2011-01-28
Mark Abraham
Improved grompp documentation
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2011-01-26
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-01-25
Mark Abraham
Improved genion -h
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2011-01-25
Mark Abraham
Relocated some t_matrix documentation
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2011-01-25
Mark Abraham
Improved do_dssp -ssdump output
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2011-01-25
Mark Abraham
Improved do_dssp -sc output
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2011-01-24
Justin Lemkul
Various small changes to the man pages.
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2011-01-23
Justin Lemkul
Small fix for editconf related to formatting consistency.
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2011-01-23
Mark Abraham
Remove g_highway from list of programs
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2011-01-23
Mark Abraham
Improved conversion of documentation to LaTeX
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2011-01-23
Mark Abraham
Improved consistency of text style usage
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2011-01-23
Mark Abraham
Minor wording fixes
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2011-01-23
Mark Abraham
Moved options.c to tools subdir
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2011-01-23
Mark Abraham
cmake: added back gsl support (GMX_GSL, disabled by...
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2011-01-23
Christoph Junghans
cmake: added GMX_XML to fully disable xml support
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2011-01-23
Christoph Junghans
cmake: add support for external blas/lapack
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2011-01-22
David van der...
Fixed bug 678 which was due to calling gmx_fatal withou...
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2011-01-21
Justin Lemkul
Added g_pme_error to programs.txt
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2011-01-21
Justin Lemkul
More minor formatting/editorial fixes for the manual.
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2011-01-20
Mark Abraham
Added NHE to OPLS/AA pdb2gmx hydrogen database
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2011-01-20
Mark Abraham
Made gmxdump error message clearer.
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2011-01-19
Justin Lemkul
Fixes to g_wham documentation.
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2011-01-19
Justin Lemkul
Tons of tiny changes to documentation. Manual looks...
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2011-01-19
Justin Lemkul
Trivial fixes to program descriptions.
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2011-01-18
Justin Lemkul
Fixes to the demo script.
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2011-01-18
Mark Abraham
Improved .mdp file comment about the 'define' field
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2011-01-17
Justin Lemkul
Fixes to methanol and mixed demos. Issue ID #669
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2011-01-17
Justin Lemkul
Removed non-existent program and redundant information...
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2011-01-17
Berk Hess
fixed incorrect parameter declarations in gmx_fft_fftw2.c
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2011-01-17
Justin Lemkul
Various editorial and formatting fixes
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2011-01-17
Mark Abraham
Fix Angstrom <=> nm error in documentation
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2011-01-14
Justin Lemkul
Fixes to grompp -maxwarn documentation. Issue ID #627
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2011-01-13
Mark Abraham
Made src/kernel/repl_ex.c legible
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2011-01-10
Berk Hess
fixed zero viscosity energy/log file output with cos_ac...
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2011-01-07
Mark Abraham
Added note that g_msd -mol does treat PBC (by making...
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2011-01-07
Mark Abraham
Implemented effective test for MPI_IN_PLACE, thanks...
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2011-01-06
Mark Abraham
Stop CMake defaulting to turning off compiler warnings...
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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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2010-12-26
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-12-25
David van der...
Added warning in g_dipoles
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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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2010-12-13
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' of git.gromacs.org...
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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...
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
ckutzne
Fixed typo.
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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...
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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2010-11-24
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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2010-11-22
Mark Abraham
Added a hint to the documentation for creating .tpr...
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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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2010-11-12
Mark Abraham
Minor trjconv documentation formatting fix
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