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alexxy/gromacs.git
2014-06-19
Rossen Apostolov
Small typos in surface tension description.
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2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
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2014-06-19
Roland Schulz
Disable maybe-uninitialized warning
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2014-06-18
Roland Schulz
Add ASAN build configuration
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2014-06-18
Rossen Apostolov
Added reference to cmap in pdb2gmx.
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2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
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2014-06-17
Rossen Apostolov
Small changes in appendix A of the manual.
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2014-06-14
Rossen Apostolov
Added tip5pe water model to oplsa.
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2014-06-13
Roland Schulz
Make nbnxn template and generated files match
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2014-06-12
Rossen Apostolov
Cleanup environment variables.
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2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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2014-06-12
Erik Lindahl
Always write output from genion
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2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
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2014-06-09
Rossen Apostolov
Install libraries in correct directories on multiarch...
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2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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2014-06-09
Erik Lindahl
Fixed the output format of g_principal
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2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
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2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
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2014-06-06
Mark Abraham
Merge release-4-6 into release-5-0
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2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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2014-06-05
Mark Abraham
New quotes
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2014-06-04
Rossen Apostolov
Updated C-/N-terminal partial charges in Amber03.ff.
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2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
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2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
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2014-06-01
Szilárd Páll
Add quote on the kT-kj/mol conversion factor
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2014-06-01
Erik Lindahl
Fixed typo in manual
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2014-06-01
Erik Lindahl
Two quotes contributed by Vedran Miletic
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2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
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2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
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2014-05-31
David van der...
Permit trjconv to read and write velocities with TNG...
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2014-05-30
Mark Abraham
Finalize change from GMX_CPU_ACCELERATION to GMX_SIMD
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2014-05-27
Roland Schulz
Merge release-4-6 into release-5-0
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2014-05-24
Rossen Apostolov
Simplified section "Porting".
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2014-05-24
Rossen Apostolov
Allow trjconv to keep some box dimensions unchanged.
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2014-05-22
Roland Schulz
Fix memory issue in solvate
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2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
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2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
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2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
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2014-05-20
Mark Abraham
Fix copyright years for new code
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2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
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2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
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2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
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2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
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2014-05-18
Mark Abraham
Fix indenting of .tpr parameter dump in mdrun log file
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2014-05-16
David van der...
Fixes a complicated bug in g_anaeig.
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2014-05-13
Mark Abraham
Prohibit AVX_256 with buggy gcc 4.6.1
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2014-05-10
Roland Schulz
Merge release-4-6 into release-5-0
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2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
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2014-05-09
Berk Hess
Minor tweaks to the DD setup
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2014-05-09
Roland Schulz
Fix comparison of array to NULL
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2014-05-09
Roland Schulz
Merge "Merge branch release-4-6 into release-5-0" into...
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2014-05-09
Roland Schulz
Fix OpenMP scope error
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2014-05-09
Roland Schulz
Fix OpenMP unproteced update bug
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2014-05-05
Pino Toscano
cmake: enable shared libraries by default on Hurd
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2014-05-01
Teemu Murtola
Fix incorrect limits in FloatOptionStorage
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2014-04-30
Roland Schulz
Fix usage of gmx_eof
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2014-04-29
Mark Abraham
Merge branch release-4-6 into release-5-0
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-04-29
Justin Lemkul
Made ORCA compile.
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2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
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2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
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2014-04-22
Roland Schulz
Fix memory error in asc format IO
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2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
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2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
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2014-04-16
Roland Schulz
Fix whitespace
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2014-04-16
Mark Abraham
Fix and simplify version matching for running tests
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2014-04-14
Roland Schulz
Improve language choice
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2014-04-10
Mark Abraham
Merge branch 'release-4-6' into release-5-0
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2014-04-10
Mark Abraham
Further fix to gmx tune-pme
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2014-04-09
Carlo Camilloni
Fixed g_rmsdist NOE calculation
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2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
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2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
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2014-04-07
Mark Abraham
Version bump for 5.0-rc1
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2014-04-07
Teemu Murtola
Doxygen documentation for version.h
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2014-04-04
Teemu Murtola
Remove ancient SGI-specific code
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2014-04-04
Teemu Murtola
Clean up gmx_fatal.*
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2014-04-03
Mark Abraham
Move string-parsing code to where it can be reused
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2014-04-02
Roland Schulz
Add doc for spec. values of GMX_MAXBACKUP
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2014-04-02
David van der...
Removed possibility of compiling with GSL.
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2014-04-02
Teemu Murtola
Move string2.* to utility/cstringutil.*
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2014-04-02
Mark Abraham
Fixes for g_tune_pme for 5.0
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2014-04-02
Mark Abraham
Fix bug accumulating nrank_pp_intranode on PME ranks
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2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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2014-04-02
Mark Abraham
Re-use gmx_greatest_common_divisor()
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2014-04-01
Teemu Murtola
Move smalloc.h to utility/
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2014-03-31
Teemu Murtola
Remove #include <...> for local files in gmx-view
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2014-03-31
David van der...
Fixed compilation issue in fgrid.cpp due to int/enum
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2014-03-31
Mark Abraham
Remove quote
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2014-03-31
Rossen Apostolov
Added CMake support for Extrae.
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2014-03-31
Teemu Murtola
Clean up smalloc.h
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2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
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2014-03-31
Teemu Murtola
Move some math headers away from legacyheaders/
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2014-03-31
Roland Schulz
Disable shared libraries by default for mdrun-only
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2014-03-31
Teemu Murtola
Remove dependency on commandline/ from oenv.cpp
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2014-03-30
Teemu Murtola
Clean up string2.h-related includes
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2014-03-29
Christian Wennberg
Free-energy support for LJ-PME
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