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Fixes potential bug in neighborsearching.
2014-06-27
Rossen Apostolov
Remove install_manifest.txt during make clean.
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2014-06-26
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-06-25
Erik Lindahl
Updated Amber GBSA parameters
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2014-06-25
Erik Lindahl
Make source compile under Linux X32 ABI
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2014-06-25
Erik Lindahl
Make it harder for compiler to optimize away SIMD CMake...
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2014-06-24
Mark Abraham
Manual fixes
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2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
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2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
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2014-06-24
Erik Lindahl
Fixed GROMOS assignment of PRO-NH terminus torsions
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2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
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2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
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2014-06-24
Erik Lindahl
Added multisimulation info to log/output
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2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continuation
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2014-06-23
Rossen Apostolov
Added tip5p to the list of watermodels in some FF.
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2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
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2014-06-23
Erik Lindahl
Detect non-fatal warnings when trying CFlags for source
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2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
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2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
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2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
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2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
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2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
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2014-06-20
Rossen Apostolov
Fixed typo in oplsaa ASPH charges.
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2014-06-20
Rossen Apostolov
Removed unused parameters and cleanup of inputrec.
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2014-06-19
Roland Schulz
Fix ref error in constraint pull code
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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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2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
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2014-06-18
Rossen Apostolov
Added reference to cmap in pdb2gmx.
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2014-06-18
Berk Hess
Fixed sign error in posres dvdl
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2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
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2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
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2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
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2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
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2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
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2014-06-14
Rossen Apostolov
Added tip5pe water model to oplsa.
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2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
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2014-06-13
Berk Hess
Changed appending file name error message
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2014-06-13
David van der Spoel
Fix memory-usage error in g_chi
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2014-06-13
Roland Schulz
Make nbnxn template and generated files match
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2014-06-13
Erik Lindahl
Force g_bond to use structure file
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2014-06-12
Erik Lindahl
Added dummy mass for charmm TYR aromatic vsites
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2014-06-12
Berk Hess
Fixed perturbed wall interactions
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2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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2014-06-11
Rossen Apostolov
Mapped HIS1 to HSD in charmm27.
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2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
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2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
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2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
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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
Rossen Apostolov
Fixed typo in description of conversion factors.
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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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2014-06-05
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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2014-06-01
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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2014-05-31
David van der Spoel
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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2014-05-24
Rossen Apostolov
Simplified section "Porting".
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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
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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2014-05-09
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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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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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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2014-04-21
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
Mark Abraham
Fix and simplify version matching for running tests
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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
Teemu Murtola
Doxygen documentation for version.h
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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 Spoel
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
David van der Spoel
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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