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alexxy/gromacs.git
2011-03-16
Justin Lemkul
Made g_sgangle fatal error a bit more verbose.
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2011-03-16
Sander Pronk
mdrun -multi, multidir and replica exchange now exchang...
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2011-03-15
Sander Pronk
Multisim simulations now all stop when the first one...
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2011-03-14
Rossen Apostolov
g_options source files are now properly packaged
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2011-03-14
Berk Hess
fixed bd with bd_fric>0 making all coordinates 0
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2011-03-14
Berk Hess
fixed precision of g_traj -com for large groups
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2011-03-11
Sander Pronk
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2011-03-11
Berk Hess
add pdb2gmx check for multiple .ff directories
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2011-03-11
Berk Hess
fixed memory error in element setting in pdbio
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2011-03-11
Berk Hess
added histidine names for gen_vsite, fixes 706
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2011-03-10
Sander Pronk
More allocation fixes for NUMA allocator.
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2011-03-10
Sander Pronk
Added documentation for multidir.
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2011-03-10
Sander Pronk
Added more support for multidir.
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2011-03-10
Maarten Wolf
g_membed bug #697 fix. Remove empty molblocks due to
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2011-03-08
Mark Abraham
Added grompp note about avoiding zero-step EM
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2011-03-07
Berk Hess
removed global #atoms allocation for empty DD cells
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2011-03-07
Berk Hess
removed a global #atoms alloc in mdrun initialization
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2011-03-05
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-03-05
David van der...
Fixed SEGV in eneconv when using the -e flag.
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2011-03-03
Sander Pronk
Replaced strdups with gmx_strdups so that they can...
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2011-03-03
Berk Hess
made the g_density accumulation double precision
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2011-03-03
Christoph Junghans
fixed a typo in cmake pkg-config files
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2011-03-03
Carsten Kutzner
Fixed wrong error message when using flooding code...
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2011-03-01
Justin Lemkul
Small fixes to g_dielectric description to improve...
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2011-03-01
Carsten Kutzner
Fixed bug #714: deprecated structure in gettimeofday
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2011-02-26
Justin Lemkul
Another typo.
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2011-02-26
Justin Lemkul
Fixed some typos in mdp_opt.html
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2011-02-25
Justin Lemkul
Fixed typo in citation.
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2011-02-25
Carsten Kutzner
Corrected output of a warning message.
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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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