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Version bumps after new release
2013-04-26
Mark Abraham
Update linking to MKL and document same
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2013-04-19
Mark Abraham
v-rescale works with tau-t >= 0
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2013-03-11
Mark Abraham
Added install guide section for BLAS/LAPACK
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2013-03-05
Mark Abraham
Warn if X11 was not found and the user wanted it
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2013-03-05
Mark Abraham
fix broken things in mkhtml
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2013-02-26
Mark Abraham
Uncrustified code changes since 4.6
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2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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2013-02-18
Roland Schulz
Issue errors/warnings for ICC before 12.0.0
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2013-02-15
Michael Shirts
bugfix for md-vv + nose-hoover + (nstcalcenergy > nsttcouple)
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2013-02-15
Mark Abraham
Use explicit kernel pointer typecasts
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2013-02-15
Mark Abraham
Bump shared object version to 7
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2013-02-15
Peter Kasson
Unwinds flag dependencies in g_order.
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2013-02-13
Mark Abraham
Fix code bug with thread-MPI on PowerPC with xlc
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2013-02-13
Mark Abraham
More descriptive Verlet kernel macro parameter names
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2013-02-13
Mark Abraham
Fix and add Verlet kernel error messages
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2013-02-13
Mark Abraham
Re-generated group kernels
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2013-02-09
Mark Abraham
Typo fix
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2013-02-05
Mark Abraham
Documented what GMX_CPU_ACCELERATION really means
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2013-01-17
Mark Abraham
Updating the shell completion files
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2013-01-17
Mark Abraham
Gromacs install guide updates.
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2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
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2013-01-16
Roland Schulz
Don't cache ${FFTW}_HAVE_(SIMD|AVX)
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2013-01-16
Erik Lindahl
Fixed GB interactions for release-4-6
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2013-01-16
Berk Hess
split off pick_nbnxn_resource from nbnxn_pick_nbnxn
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2013-01-16
Mark Abraham
Quiet stderr output, particularly for multi-simulations
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2013-01-16
Michael Shirts
fixes issues with pressure control and infrequent evaluation
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2013-01-15
Mark Abraham
Added check for valid wall_atomtype in .mdp
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2013-01-14
Mark Abraham
Added fatal error for constraints + L-BFGS minimizer
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2013-01-14
Mark Abraham
Hid nbnxn kernel names behind a lookup function
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2013-01-13
Mark Abraham
Updated code checks with distance restraints
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2013-01-13
Mark Abraham
Fixing trjconv -sub
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2013-01-13
Mark Abraham
Noting that and why gmxdump -s -sys is broken
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2013-01-13
Mark Abraham
Manage BlueGene/Q configuration
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2013-01-13
Mark Abraham
Re-organize BlueGene toolchain files
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2013-01-13
Mark Abraham
Changed defaults for building shared libraries
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2012-12-20
Michael Shirts
Fix for the pressure in MTTK with constraints + dispersion
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2012-12-19
Mark Abraham
Removed orphan file
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2012-12-19
Mark Abraham
Avoid using undefined CMake variables
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2012-12-13
Mark Abraham
Fix typo
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2012-12-06
Mark Abraham
Apply LGPL license to new files
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2012-12-06
Mark Abraham
Updates for install guide
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2012-12-06
Michael Shirts
Removing (inaccurate) virial temperature calc.
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2012-12-06
Mark Abraham
Eliminate confusion from pkgconfig FFTW detection
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2012-12-05
Christoph Junghans
fixed obsolete gmx_fatal in OpenMM build
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2012-12-05
Mark Abraham
Re-apply -dev version name between beta 1 and beta 2
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2012-12-05
Mark Abraham
Keep FindCUDA quiet when it is not useful
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2012-12-05
Erik Marklund
Fixed labelling of g_hbond plots
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2012-11-29
Mark Abraham
Initial commit of new install guide
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2012-11-29
Mark Abraham
Bump version to 4.6-beta1
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2012-11-29
Mark Abraham
Added .gitignore for kernel generation
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2012-11-29
Mark Abraham
Fixing issue with GPU detection reporting
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2012-11-26
Mark Abraham
Clean up some mathematical constants
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2012-11-16
Erik Lindahl
SSE2 single-precision kernels
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2012-11-10
Mark Abraham
Fix broken manual formatting
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2012-11-08
Erik Lindahl
Infrastructure for new group kernels, and new C kernels
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2012-10-13
Mark Abraham
Fixed install-xxx functionality broken in 9628e27d
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2012-10-12
Michael Shirts
Fixing issues with replica exchange
...minor house-keeping noticed by
Mark Abraham
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2012-09-24
Mark Abraham
Fix REMD use of gmx_large_int_t for #steps variable
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2012-09-17
Mark Abraham
Made construction of parallel filenames less noisy
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2012-09-10
Mark Abraham
Corrected REMD citation
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2012-08-31
Mark Abraham
Update use of CPack components and add install targets
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2012-08-31
Mark Abraham
Improved pdb2gmx output
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2012-08-28
Mark Abraham
Document correct comm_mode option
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2012-08-14
Mark Abraham
Explicitly noted an issue with use of genbox -maxsol
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2012-08-14
Mark Abraham
Don't silently accept genbox -nmol without -ci
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2012-08-11
Mark Abraham
Fixing of things associated with aminoacid.rtp header
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2012-08-10
Mark Abraham
Added TIP4P back into CHARMM27
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2012-07-31
Michael Shirts
Added a check for efep that was missing.
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2012-07-30
Mark Abraham
Clarified reasons for termination of EM
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2012-07-24
Mark Abraham
Clean up of environment variables
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2012-06-15
Mark Abraham
Quiet linker on BlueGene
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2012-06-15
Mark Abraham
Fix g_lie counting last frame twice
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2012-06-06
Mark Abraham
Work around failure of endianness testing on BlueGene
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2012-06-06
Mark Abraham
Fix endian test functionality
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2012-06-04
Mark Abraham
Added more suggested strategies to error message
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2012-05-31
Mark Abraham
Made mdrun more verbose about PME split
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2012-05-26
Mark Abraham
Continuing to fix threading on Cygwin
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2012-04-19
Mark Abraham
Various improvements to shell code
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2012-04-18
Mark Abraham
Removed outdated #includes
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2012-04-17
Mark Abraham
Added Windows-specific #defines, and use them
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2012-04-17
Mark Abraham
Rename gmxconfig.h to gmx_header_config.h
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2012-04-14
Mark Abraham
Described default output behaviour
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2012-04-14
Mark Abraham
Clarified warning message
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2012-04-14
Mark Abraham
Clarified warning string
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2012-04-11
Mark Abraham
Introduce include/gmxconfig.h
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2012-04-10
Mark Abraham
Made g_helix sensitive to CHARMM atom naming
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2012-04-10
Mark Abraham
Permit threads build on Cygwin
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2012-04-09
Mark Abraham
Documentation and error message enhancements
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2012-04-09
Mark Abraham
Lots of manual updates
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2012-04-09
Mark Abraham
Consolidated documentation of .mdp restraint options
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2012-04-02
Mark Abraham
Improved pdb2gmx error message
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2012-04-02
Mark Abraham
Keep CMake quiet about a Cygwin issue
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2012-03-18
Mark Abraham
Warnings against equilibrating with P-R P-coupling
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2012-03-15
Mark Abraham
Clarified wording of documentation
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2012-03-14
Mark Abraham
Changed cryptic error messages about disk quota
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2012-03-09
Mark Abraham
More editorial fixes to tool documentation
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2012-03-09
Mark Abraham
Editorial changes to tools documentation
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2012-03-08
Mark Abraham
Improved warning note with DD and periodic molecules
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2012-03-08
Mark Abraham
Made description string for g_select -select clearer
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2012-03-08
Mark Abraham
Improved cryptic error message
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