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Support custom default extension for FileNameOption
2014-07-05
Teemu Murtola
Reinstantiate unsorted index group check
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2014-07-05
David van der Spoel
Fixed inconsistency in blocka handling.
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2014-07-05
Roland Schulz
Add running tests to install-guide
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2014-07-05
Teemu Murtola
Update some installation-related docs
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2014-07-01
Mark Abraham
Fix GMock to work on MSVC
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2014-06-29
Mark Abraham
Refer to "mixed" precision in user-facing documentation
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2014-06-29
Berk Hess
Take LJ-PME into account for table spacing
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2014-06-29
Erik Lindahl
Fixed free energy with LJ-PME
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2014-06-29
Mark Abraham
Convert install guide to markdown
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2014-06-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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2014-06-29
Berk Hess
Updated LJ-PME documentation
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2014-06-29
Rossen Apostolov
Use cosistent style when referring to force fields.
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2014-06-29
Teemu Murtola
Remove some hardcoded selection string buffers
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2014-06-29
Roland Schulz
Fix detection of i386 in tmpi
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2014-06-29
Erik Lindahl
Enable rtp angle/dihedral entries not connected by...
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2014-06-29
Michael Shirts
Allow printing potential energies to dhdl.xvg file
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2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
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2014-06-29
Roland Schulz
Merge "Merge branch 'release-4-6' into release-5-0...
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2014-06-28
Roland Schulz
Fix error for no 64bit file support
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2014-06-28
Erik Lindahl
Fixed CMAP generation for alanine dipeptide special...
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2014-06-28
Magnus Lundborg
Update TNG build system
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2014-06-28
Mark Abraham
Use parallel terminology more consistently
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2014-06-28
ngoga
Default SD integrator is now sd1 by Nicu Goga
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2014-06-27
Erik Lindahl
Always set b-state posres, even if identical to a-state
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2014-06-27
Erik Lindahl
Update g_density to handle bilayers better
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2014-06-27
Erik Lindahl
Fix LJPME Lorentz-Berthelot combination rules
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2014-06-27
Rossen Apostolov
Changed linking order to make Extrae work.
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2014-06-27
Erik Lindahl
Improve PDB I/O (keep occupancy, b-factor, element)
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2014-06-27
Carsten Kutzner
Remove obsolete pull-geometry option 'position' from...
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2014-06-27
Roland Schulz
Fix Phi Platform file for MPI
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2014-06-27
Erik Lindahl
Avoid warnings about coupling when free_energy=no
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2014-06-27
Rossen Apostolov
Added information about dihedral restraints.
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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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2014-06-24
Mark Abraham
Converted runner.c to C++
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2014-06-24
Paul van Maaren
Increased precision of distance output
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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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2014-06-15
Teemu Murtola
Convert gmx_residuetype_t to a non-pointer
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2014-06-15
Teemu Murtola
Remove unused figures from share/html/
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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
David van der Spoel
Merge "Merge release-5-0 into master"
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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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2014-06-05
Mark Abraham
Merge "Merge release-5-0 into master"
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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
David van der Spoel
Fixed wrong journal reference in manual
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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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