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alexxy/gromacs.git
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
Merge release-4-6 into release-5-0
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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...
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
Mark Abraham
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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2014-06-28
Teemu Murtola
Remove overeager selection index group check
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2014-06-28
Roland Schulz
Another MacOSX rpath fix
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2014-06-27
Roland Schulz
Merge release-4-6 into release-5-0
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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
Roland Schulz
Fix Visual Studio Project build
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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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2014-06-26
Roland Schulz
Merge release-4-6 into release-5-0
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2014-06-26
Roland Schulz
Fix MacOSX rpath
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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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2014-06-25
David van der...
Added check for domain decomposition and shells.
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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...
Added check in grompp for shells and inputrec issues.
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2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
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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
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
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2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continu...
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2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
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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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2014-06-22
David van der...
Implemented fatal error for nstcalcenergy!=1 with shells.
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2014-06-22
Rossen Apostolov
More clear message for undefined pullgroups.
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2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
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2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
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2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
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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
Roland Schulz
Fix that seeking was wrong if frame time was modified
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2014-06-20
Rossen Apostolov
Removed unused parameters and cleanup of inputrec.
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2014-06-20
Berk Hess
Fixed shells with particle decomposition
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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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2014-06-19
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
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
Erik Lindahl
Disabled replica exchange when T not in order
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2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
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2014-06-17
Berk Hess
Updated mdrun -npme documentation
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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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2014-06-17
Rossen Apostolov
Small changes in appendix A of the manual.
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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...
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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2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-06-12
Rossen Apostolov
Cleanup environment variables.
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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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2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
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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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2014-06-11
Rossen Apostolov
Mapped HIS1 to HSD in charmm27.
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