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Made MW of the Vsite particle type.
2013-09-26
David van der Spoel
Made MW of the Vsite particle type.
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2013-09-26
Alexey Shvetsov
programs: clean up -Wunused-parameter warnings
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2013-09-26
Mark Abraham
Remove mdrun -ionize feature
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2013-09-26
Teemu Murtola
thread_mpi: Clean up -Wunused-parameter warnings.
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2013-09-26
Teemu Murtola
CMake helper for dependent cache variables.
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2013-09-23
Teemu Murtola
Merge "Merge branch 'release-4-6'"
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2013-09-21
Teemu Murtola
CMake helper for multichoice options.
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2013-09-21
David van der Spoel
Moved ngmx to C++, renamed it to view.
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2013-09-20
Mark Abraham
Remove repeat sfree(state->nosehoover_xi)
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2013-09-20
Teemu Murtola
CMake cleanup.
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2013-09-19
Teemu Murtola
Make uncrustify.sh more verbose on errors.
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2013-09-19
Mark Abraham
Fixed reading history_t from checkpoint
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2013-09-19
Mark Abraham
Fixed g_tune_pme assumption that MPI is available
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2013-09-19
Teemu Murtola
Uniform code path for writing out console help.
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2013-09-19
Teemu Murtola
Framework for help export from wrapper binary.
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2013-09-18
Berk Hess
made free energy PME kernel 40% faster
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2013-09-18
Mark Abraham
Remove forcefield-scan feature
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2013-09-16
Michael Shirts
Fixing manual for sc-coul description.
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2013-09-16
Berk Hess
mdrun without OpenMP with thread-MPI now uses all cores
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2013-09-13
Berk Hess
corrected grompp constraint/DOF warning with vsites
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2013-09-13
Teemu Murtola
Add option to build a standalone mdrun binary only.
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2013-09-13
Teemu Murtola
Move mdrun into the wrapper binary.
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2013-09-13
Teemu Murtola
Make parse_common_args() not exit.
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2013-09-13
Teemu Murtola
Remove unused -man output formats.
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2013-09-09
Teemu Murtola
Make gmx_ana_pos_t a C++ class.
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2013-09-09
Teemu Murtola
Add some legends to C++ tool output.
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2013-09-08
Teemu Murtola
Remove duplicate .nr members from selection structs.
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2013-09-08
Teemu Murtola
Remove gmx_ana_indexmap_t::bMapStatic.
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2013-09-08
Teemu Murtola
Move gmx_ana_pos_t::g into gmx_ana_indexmap_t.
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2013-09-05
Teemu Murtola
AbstractAnalysisData module handling into a separate...
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2013-09-01
Teemu Murtola
Merge "Merge branch release-4-6 into master"
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2013-08-30
David van der Spoel
Updated g_cluster
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2013-08-30
Teemu Murtola
Clean-up and improvements in C++ tools.
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2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
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2013-08-25
Mark Abraham
Fixes for Bluegene/Q
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2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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2013-08-25
Mark Abraham
Fix minor wallcycle output issues
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2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
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2013-08-24
Teemu Murtola
Fine-tune copyright printing.
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2013-08-21
Teemu Murtola
Statistics for gmx-distance.
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2013-08-21
Teemu Murtola
Lifetime statistics into gmx-select.
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2013-08-20
Mark Abraham
Remove OpenMM
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2013-08-20
Berk Hess
fixed parallel normal modes with PME
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2013-08-16
Teemu Murtola
Replacement for g_bond and g_dist.
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2013-08-11
Teemu Murtola
Support for multiple analysis data sets in modules.
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2013-08-11
Teemu Murtola
Base support for multiple analysisdata data sets.
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2013-08-10
Teemu Murtola
Remove superfluous selection names from refdata.
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2013-08-10
Teemu Murtola
Add check for unsorted index groups in selections.
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2013-08-09
Teemu Murtola
Treat exceptions better in interactive selections.
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2013-08-05
Mark Abraham
Fixed reference SIMD code to work with MSVC
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2013-08-05
Teemu Murtola
Add unit tests for index groups in selections.
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2013-08-04
Teemu Murtola
Add unit test coverage for simple selection keywords.
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2013-08-03
Teemu Murtola
File utils to C++.
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2013-08-02
Teemu Murtola
Add an option to disable all asserts for coverage.
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2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
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2013-08-01
Carsten Kutzner
Properly finalize MPI on mdrun -version. Fixes #1313
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2013-08-01
Mark Abraham
Fixed example code function name
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2013-07-30
Mark Abraham
Removed unused variables
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2013-07-30
Teemu Murtola
Handle wrapper binary options also for symlinks.
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2013-07-30
Teemu Murtola
Better command-line option handling for tests.
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2013-07-25
Justin Lemkul
Updated dlist.c to recognize more atom names.
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2013-07-25
Alexey Shvetsov
nb_kernel_sparc64_hpc_ace_double: clean up -Wunused...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_double: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse2_single: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_sse4_1_single: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_128_fma_single: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
nb_kernel_avx_256_single: clean up -Wunused-parameter...
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2013-07-25
Mark Abraham
Clarified logic in g_wham
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2013-07-25
Mark Abraham
Find mkl.h on more icc versions
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2013-07-25
Alexey Shvetsov
nonbonded and nb_kernel_c: clean up -Wunused-parameter...
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2013-07-25
Alexey Shvetsov
mdlib: clean up -Wunused-parameter warnings
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2013-07-25
Mark Abraham
Update management of linear algebra libraries
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2013-07-25
Teemu Murtola
Add unit tests for selection position calculation.
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2013-07-24
Mark Abraham
Add five new quotes
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2013-07-24
Teemu Murtola
Fix pthread detection for GMock
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2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
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2013-07-24
Mark Abraham
Removed buggy -seppot output
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2013-07-24
Roland Schulz
Merge "Merge branch release-4-6 into master"
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2013-07-22
Teemu Murtola
Convenience methods for implementing main().
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2013-07-22
Teemu Murtola
Improve program name reporting.
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2013-07-21
Teemu Murtola
Uniform "generated by" information in output files.
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2013-07-20
Teemu Murtola
Options for controlling startup output.
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2013-07-20
Teemu Murtola
Be less verbose with program options.
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2013-07-19
Teemu Murtola
Pre-emptively fix some C++ warnings.
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2013-07-19
Teemu Murtola
Uniform and less verbose startup for all binaries.
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2013-07-19
Teemu Murtola
Extract Doxygen comments within #ifdef __cplusplus.
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2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
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2013-07-17
Teemu Murtola
Support for storing multipoint analysis data.
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2013-07-17
David van der Spoel
Added citation to free volume paper.
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2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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2013-07-09
Mark Abraham
Remove orphan CMake file
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2013-07-07
Mark Abraham
Fixed minor admin issues
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2013-07-05
Mark Abraham
Bump version after 4.6.3 release
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2013-07-03
Teemu Murtola
Split AnalysisDataStorageFrame into two.
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