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alexxy/gromacs.git
2011-12-11
Roland Schulz
Merge release-4-5-patches into release-4-6
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2011-12-11
Roland Schulz
Merge "Set -DMPI only if compiled for FAH" into release...
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2011-12-11
Roland Schulz
Set -DMPI only if compiled for FAH
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2011-12-11
Roland Schulz
Fixing MSVC unsigned/signed warnings
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2011-12-10
Roland Schulz
Run tests also on Windows
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2011-12-09
Roland Schulz
Only check those atoms for PBC which are part of select...
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2011-12-08
Roland Schulz
Merge "Added an option to easily compile contrib progra...
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2011-12-08
Roland Schulz
Merge "Fix selection parsing in double precision."...
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2011-12-08
Roland Schulz
Merge "Avoid possible warnings if HUGE_VAL != infinity...
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2011-12-03
Roland Schulz
Remove RETSIGTYPE. C89 defines return value to be void.
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2011-12-03
Roland Schulz
Adding support for Windows build and different CMake...
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2011-12-03
Roland Schulz
Adding support for Windows build and different CMake...
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2011-12-01
Teemu Murtola
Fix selection parsing in double precision.
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2011-12-01
Teemu Murtola
Avoid possible warnings if HUGE_VAL != infinity.
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2011-11-30
Roland Schulz
Adding Gerrit Build description
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2011-11-30
Roland Schulz
Adding Gerrit Build description
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2011-11-30
Roland Schulz
Removing TestBuildAll test
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2011-11-30
Roland Schulz
Merge "Merge remote-tracking branch 'gerrit/release...
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2011-11-28
Roland Schulz
Fix FFTW API usage
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2011-11-27
Roland Schulz
Merge "Fixes inconsistent spelling of Git cmake variabl...
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2011-11-27
Roland Schulz
Merge remote-tracking branch 'gerrit/release-4-5-patche...
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2011-11-27
Roland Schulz
Merge "Replace '_' in all mdp options to '-'" into...
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2011-11-27
Roland Schulz
Merge "Cleaning up some bad coding practices" into...
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2011-11-27
Roland Schulz
Merge "Initialize variables to make GCC 4.6 not complai...
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2011-11-27
Roland Schulz
Removing TestBuildAll test
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2011-11-27
Berk Hess
fixed pull constraint periodicity consistency check...
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2011-11-27
Roland Schulz
Merge "Added support for submission to cdash servers...
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2011-11-25
Roland Schulz
Merge "Changed cryptic variable names" into release-4-6
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2011-11-25
Roland Schulz
Cleaning up some bad coding practices
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2011-11-25
Rossen Apostolov
Added support for submission to cdash servers.
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2011-11-25
Roland Schulz
Fixes inconsistent spelling of Git cmake variables
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2011-11-25
Mark Abraham
Changed cryptic variable names
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2011-11-24
Roland Schulz
Initialize variables to make GCC 4.6 not complain
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2011-11-24
Mark Abraham
Only analyse angle transitions for dihedral angles
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2011-11-24
Roland Schulz
Merge "Fixed g_angle -f -or to copy times from -f to...
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2011-11-24
Mark Abraham
Added protective preprocessor directives
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2011-11-23
Roland Schulz
Added an option to easily compile contrib programs...
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2011-11-23
Mark Abraham
Fixed g_angle -f -or to copy times from -f to -or
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2011-11-22
Carsten Kutzner
Actually -cpi and -bcpo must not be identical
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2011-11-15
Berk Hess
fixed dd load print frequency with nsteps=-1, fixes...
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2011-11-08
Alexey Shvetsov
mdp options in *.html also uses '-' instead of '_'
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2011-11-08
Christoph Junghans
Merge "Fixed bug #830 (segv in do_dssp)" into release...
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2011-11-08
Kasson
Merge "Fix for GB, double, SSE2 and optimized kernels...
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2011-11-02
Mark Abraham
Fix for GB, double, SSE2 and optimized kernels
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2011-11-01
Mark Abraham
Trigger correct kernels under Cygwin
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2011-10-31
Carsten Kutzner
Fixed bug #830 (segv in do_dssp)
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2011-10-27
Mark Abraham
Made reading of binary matrices more robust
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2011-10-20
Alexey Shvetsov
Replace '_' to '-' in mdp options for tutorials
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2011-10-20
Alexey Shvetsov
Replace '_' in all mdp options to '-'
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2011-10-20
Christoph Junghans
Merge "Changed default value for g_anaeig -last to...
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2011-10-20
Christoph Junghans
Merge "Fixes for GB kernel" into release-4-5-patches
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2011-10-20
Christoph Junghans
Merge "Add CMakeLists.txt.user to gitignore" into relea...
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2011-10-19
Teemu Murtola
Merge "fixed pull constraining doing nothing, fixes...
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2011-10-19
Mark Abraham
Corrected charge of CHARMM zinc ion to +2
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2011-10-15
Christoph Junghans
Merge "Fixes MPI_GROUP_EMPTY for tMPI" into release-4-6
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2011-10-14
Roland Schulz
call to gmx_mtop_generate_local_top is only required...
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2011-10-13
Mark Abraham
Changed default value for g_anaeig -last to -1
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2011-10-13
Berk Hess
fixed pull constraining doing nothing, fixes #825
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2011-10-11
Alexey Shvetsov
Add CMakeLists.txt.user to gitignore
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2011-10-11
Alexey Shvetsov
Updated grompp.mdp for tutor/water
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2011-10-11
Roland Schulz
Fixes MPI_GROUP_EMPTY for tMPI
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2011-10-06
Szilárd Páll
Merge "Removed duplicate CMake functionality" into...
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2011-10-06
Berk Hess
fixed segv in parallel replica exchange
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2011-10-06
Mark Abraham
Removed erroneous use of MASSV on BlueGene
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2011-10-06
Mark Abraham
Fixes for GB kernel
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2011-10-05
Roland Schulz
Only create group if part of load communicator and...
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2011-09-30
Mark Abraham
Removed duplicate CMake functionality
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2011-09-27
Mark Abraham
Added tip for converting .xpm to something useful
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2011-09-27
Mark Abraham
Removed autotools and references to them.
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2011-09-27
Rossen Apostolov
Merge "Removed CMake warning for recent OpenMPI version...
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2011-09-26
Mark Abraham
Dropped some hints in the documentation
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2011-09-26
Mark Abraham
Removed CMake warning for recent OpenMPI versions
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2011-09-23
Mark Abraham
Minor house-keeping
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2011-09-21
Rossen Apostolov
Updated version: now 4.6
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2011-09-21
David van der...
Commented out part of this new program that was not...
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2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
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2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
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2011-09-20
Rossen Apostolov
New release: 4.5.5
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2011-09-19
Justin A. Lemkul
Fixed typos in documentation.
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2011-09-19
Sander Pronk
C89 fixes.
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2011-09-19
David van der...
Fixed compilation issues
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2011-09-19
Rossen Apostolov
Merge "Resolved gerrit issue https://gerrit.gromacs...
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2011-09-19
David van der...
Resolved gerrit issue https://gerrit.gromacs.org/#chang...
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2011-09-19
Rossen Apostolov
Added support for g_dos, g_hydorder and g_densorder...
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2011-09-19
Rossen Apostolov
Fixed a bug in egbOBC and double precission.
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2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
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2011-09-16
Rossen Apostolov
Merge "g_wham: fixed pullx.xvg reading issue with pull_...
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2011-09-16
Erik Lindahl
Merge "made allocation for LINCS with particle decompos...
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2011-09-16
Jochen Hub
g_wham: fixed pullx.xvg reading issue with pull_geometr...
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2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
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2011-09-15
Berk Hess
Merge "Introduced different options for pdb2gmx termini...
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2011-09-15
Mark Abraham
Fix trjconv -sub
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2011-09-15
Mark Abraham
Warning about trjconv -sub needing many files open
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2011-09-15
Mark Abraham
g_sham -mdata is an input file, not output file
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2011-09-14
Mark Abraham
Format warning better
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2011-09-13
Rossen Apostolov
Merge "Added warning line." into release-4-5-patches
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2011-09-13
Erik Lindahl
Introduced different options for pdb2gmx termini introd...
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2011-09-13
Berk Hess
Merge "Fix pdb2gmx -debug and .hdb files" into release...
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2011-09-13
Berk Hess
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal...
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2011-09-13
Berk Hess
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp...
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