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alexxy/gromacs.git
2014-03-18
Mark Abraham
Removed more stuff related to gmx.ff and gmx2.ff
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2014-03-18
Teemu Murtola
Remove interactive help from core selection parser
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2014-03-18
Teemu Murtola
Improve interactive selection input
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2014-03-17
Rossen Apostolov
Cleaned up endif/else-s in CMakeLists.txt and *.cmake...
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2014-03-17
Mark Abraham
Merge "Merge branch release-4-6"
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2014-03-17
Mark Abraham
Merge branch release-4-6
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2014-03-17
Mark Abraham
Fix perturbation to Verlet scheme when not perturbing
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2014-03-17
Teemu Murtola
Update manual analysis section
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2014-03-16
Erik Lindahl
Use a constant instead of sizeof(int) for SSE2 immediat...
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2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
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2014-03-11
Christoph Junghans
Install enums.h
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2014-03-11
Mark Abraham
Fix MKL linking
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2014-03-11
Mark Abraham
Avoid array-bounds warnings with gcc 4.8.2
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2014-03-11
Rossen Apostolov
Removed .itp files from top level directory.
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2014-03-11
Roland Schulz
Simplify gmxTestLibXml2
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2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
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2014-03-11
Teemu Murtola
Fix misc. Doxygen issues
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2014-03-11
Roland Schulz
Don't disable MSVC warnings in config.h
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2014-03-11
Roland Schulz
Fix CheckCXXCompilerFlag
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2014-03-11
Szilárd Páll
Bump required CUDA version to 4.0
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2014-03-11
Roland Schulz
Replace inline with gmx_inline
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2014-03-10
Mark Abraham
Fix dependency on swapcoords enums
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2014-03-08
Teemu Murtola
Remove some unnecessary declarations
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2014-03-06
Roland Schulz
Remove KERNEL_WIDTH
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2014-03-06
Rossen Apostolov
Removed the deprecated gmx.ff and gmx2.ff.
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2014-03-06
Mark Abraham
Fix formatting in install guide
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2014-03-06
Mark Abraham
Fix CMake syntax error
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2014-03-06
Roland Schulz
Use gmx_int64_t for gmx_off_t
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2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
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2014-03-06
ngoga
Martini CG - Combined angle-torsion potentials
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2014-03-06
David van der...
Six new quotes from classic literature.
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2014-03-05
Roland Schulz
Add RelWithAssert build type
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2014-03-05
Roland Schulz
Remove dependency on TNG in trxio.h
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2014-03-05
Roland Schulz
Report MIC SIMD correctly
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2014-03-05
Mark Abraham
Merge "Merge release-4-6 into master"
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2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
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2014-03-05
Roland Schulz
Check zlib can actually be linked
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2014-03-05
Roland Schulz
Avoid segfault when comparing tpr
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2014-03-04
Mark Abraham
Add enum and docs for using tpx_version
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2014-03-03
Roland Schulz
Merge release-4-6 into master
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2014-03-03
Mark Abraham
Fix calling SIMD group kernels
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2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
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2014-03-01
Teemu Murtola
Move default library path search to program context
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2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
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2014-03-01
Christoph Junghans
switch ld_seed from int to gmx_int64_t
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2014-03-01
Szilard Pall
Added CUDA LJ-PME nbnxn kernels
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2014-03-01
Magnus Lundborg
Bumped TNG to latest version.
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2014-02-28
Szilard Pall
Improved CUDA non-bonded kernel performance
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2014-02-28
Teemu Murtola
Residual SIMD Doxygen improvements
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2014-02-28
Teemu Murtola
Misc. Doxygen configuration changes
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2014-02-28
Teemu Murtola
Convert gmx-sas to the C++ framework
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2014-02-28
Teemu Murtola
Add support for non-uniform X axis in array data
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2014-02-27
Teemu Murtola
Improve support for data sets in C++ tools
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2014-02-27
Szilard Pall
CUDA kernels for switched LJ
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2014-02-27
Teemu Murtola
Improve floating point comparisons in unit tests
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2014-02-26
Roland Schulz
Remove Cygwin+MingW from installguide
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2014-02-26
Berk Hess
Free-energy now works with the Verlet scheme
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2014-02-26
Alexey Shvetsov
Fix -Wmaybe-uninitialized warnings in some files
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2014-02-26
Teemu Murtola
Misc. Doxygen build system improvements
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2014-02-26
Erik Lindahl
Added message to warn that group kernels are deprecated.
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2014-02-26
Michael Shirts
Updating and improving Andersen thermostat documentation
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2014-02-26
Roland Schulz
ICC aliasing optimization flags
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2014-02-26
Roland Schulz
Use reduce in pme
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2014-02-26
Erik Lindahl
Redesigned SIMD module and unit tests.
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2014-02-26
Roland Schulz
Replace all mdrun rngs with cycle based rng
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2014-02-26
Teemu Murtola
Fix GMX_PRIu32 and GMX_PRIu64 for MSVC
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2014-02-26
Mark Abraham
Add ThreadSanitizer build type
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2014-02-25
Berk Hess
Fixes seperate PME nodes without LJ-PME
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2014-02-25
Mark Abraham
Keep compilers happy on BG/Q
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2014-02-24
Mark Abraham
Clean up options for domain decomposition
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2014-02-24
Berk Hess
Implemented LJ-PME nbnxn kernels
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2014-02-24
Berk Hess
Fixed bug with LJ pot-switch in 4xN kernels
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2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
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2014-02-24
Mark Abraham
Suppress icc warning for Boost 1.55 use of #pragma...
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2014-02-23
Rossen Apostolov
Removed deprecated Encad FF.
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2014-02-21
Roland Schulz
Fix load_lj_pair_params2 for MIC
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2014-02-21
Roland Schulz
Updated Boost to latest 1.55.0
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2014-02-21
Roland Schulz
Merge "Merge release-4-6 into master"
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2014-02-21
Nina Fischer
Added new amber99sb-ildn-bsc0 force field.
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2014-02-21
Szilard Pall
portability aspects in install guide + minor tweaks
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2014-02-21
Roland Schulz
Merge release-4-6 into master
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2014-02-21
Mark Abraham
Reinstate shell code with DD
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2014-02-20
Mark Abraham
Remove particle decomposition
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2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
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2014-02-20
Roland Schulz
Fix aligned store to unaligned memory
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2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
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2014-02-20
Mark Abraham
Add integration tests for replica exchange
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2014-02-20
Rossen Apostolov
Rename ffopen and ffclose to gmx_ff*.
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2014-02-20
Roland Schulz
Fix Reference Build
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2014-02-20
Teemu Murtola
Add documentation for using Doxygen
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2014-02-19
Berk Hess
Implemented nbnxn LJ switch functions
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2014-02-19
Mark Abraham
Make some variable names less cryptic
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2014-02-18
Mark Abraham
Fix outstanding references to "CPU acceleration"
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2014-02-18
Mark Abraham
Fix harmless bug with combination of group and twin...
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2014-02-18
Mark Abraham
Extend TestFileManager
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2014-02-17
Roland Schulz
Enable more warnings
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2014-02-16
Mark Abraham
Fix test reference data accidentally broken
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2014-02-16
Mark Abraham
Remove support for .g87 and .xyz I/O formats
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2014-02-16
Carsten Kutzner
Small enhancement of computational electrophysiology...
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