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alexxy/gromacs.git
2013-07-17
David van der...
Added citation to free volume paper.
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2013-07-14
Alexey Shvetsov
gmxpreprocess: clean up -Wunused-parameter warnings
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2013-07-14
Alexey Shvetsov
gmxana: clean up -Wunused-parameter warnings
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2013-07-11
Alexey Shvetsov
Make uncrustify.sh compatible with more recent env
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2013-07-09
Mark Abraham
Remove orphan CMake file
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2013-07-03
Teemu Murtola
Split AnalysisDataStorageFrame into two.
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2013-07-03
Teemu Murtola
Switch remaining main() functions and copyrite.c to...
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2013-07-03
Teemu Murtola
Remove g_highway and vbox.c.
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2013-07-03
Teemu Murtola
Further copyrite.h cleanup.
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2013-06-30
Teemu Murtola
Script for running uncrustify for modified files.
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2013-06-28
Teemu Murtola
Fix overeager VdW radii change note.
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2013-06-27
Teemu Murtola
More flexible position input for nbsearch routines.
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2013-06-27
Teemu Murtola
C++-ify analysis nbsearch more.
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2013-06-27
Teemu Murtola
Remove C API for analysis neighborhoor search.
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2013-06-27
Teemu Murtola
Better concurrency support for analysis nbsearch.
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2013-06-27
Teemu Murtola
Fix analysis neighborhood search for 2D/screw PBC.
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2013-06-27
Teemu Murtola
Proper C++ API for analysis neighborhood search.
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2013-06-27
Teemu Murtola
Fix some issues found by cppcheck-1.58.
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2013-06-27
Teemu Murtola
More binaries into the wrapper binary.
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2013-06-27
Roland Schulz
Merge branch 'release-4-6' into master
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2013-06-27
Szilard Pall
Adapted clang-AMD-FMA workaround for both C and C++
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2013-06-27
Roland Schulz
Merge branch 'release-4-6' into master
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2013-06-26
Roland Schulz
Remove hack to support old version tpr version 80
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2013-06-24
Teemu Murtola
Clean up copyrite.*.
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2013-06-24
Teemu Murtola
Move FFT routines to src/gromacs/fft/.
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2013-06-24
Teemu Murtola
Restructure AnalysisData unit tests.
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2013-06-24
Teemu Murtola
More flexible input data for analysisdata tests.
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2013-06-17
Teemu Murtola
Add unit tests for selection index mapping.
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2013-06-17
Teemu Murtola
Uniform initialization for analysisdata tests.
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2013-06-17
Teemu Murtola
Separate topology handling in selection tests.
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2013-06-16
Jeff Hammond
fix CMake bug related to TestQPX.c location
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2013-06-16
Jeff Hammond
fixed a typo (unclosed bracket) that cause CMake to...
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2013-06-14
Teemu Murtola
Improve reference data checks against same data.
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2013-06-14
David van der...
New analysis tool to compute the free volume and total...
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2013-06-14
Berk Hess
fixed minor g_bar output issues
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2013-06-13
Teemu Murtola
Added ability to use cppcheck from the command line.
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2013-06-13
Mark Abraham
Remove unused variables
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2013-06-12
Teemu Murtola
Better averaging for analysis data modules.
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2013-06-11
Teemu Murtola
Move wman.* to src/gromacs/onlinehelp/.
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2013-06-07
Peter Kasson
Fixes syntax for FAHCORE in CMakeLists.txt.
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2013-06-07
Pedro Lacerda
Add a GMX_NO_CREDITS variable to not show credits
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2013-06-06
Pedro Lacerda
Various fixes for genion
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2013-06-05
Berk Hess
fixed DD internal state corruption with energy minimization
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2013-06-04
Sander Pronk
Fixed inconsistent locality_order array for thread...
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2013-06-04
Sander Pronk
Fixed deadlock on Mac OS X during thread affinity check.
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2013-06-04
Teemu Murtola
Split cmake thread detection into core thread and threa...
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2013-06-03
Berk Hess
fixed deadlock with replica exchange and -maxh
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2013-05-30
Teemu Murtola
Only build base thread support with GMX_THREAD_MPI...
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2013-05-30
Mark Abraham
Merge "Merge branch 'release-4-6'"
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2013-05-30
Mark Abraham
New patch release 4.6.2
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2013-05-30
Szilárd Páll
fix unnecessary switch to polling GPU wait
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2013-05-30
Szilard Pall
fix thread-safety issue in affinity layout detection
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2013-05-30
Szilard Pall
add workaround for clang on AMD with FMA
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2013-05-30
Justin Lemkul
Added GROMOS96 54A7 force field files.
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2013-05-30
Szilard Pall
fix thread offset + stride check
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2013-05-30
Michael Shirts
Fixing the constraint dhdl term in shake
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2013-05-30
David van der...
Fixes #1194 error reading 4.5.5 tpr files with dihres
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2013-05-30
Mark Abraham
Work around for correct treatment of all-vs-all
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2013-05-28
Carsten Kutzner
Fixed calculation of slab buffer size for flexible...
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2013-05-28
Teemu Murtola
Fix an error in selection online help.
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2013-05-28
Carsten Kutzner
Fix for a rare condition in flexible rotation potentials.
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2013-05-27
Szilard Pall
minor function argument cleanup
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2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
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2013-05-26
Michael Shirts
Fix of memory leak
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2013-05-25
Mark Abraham
Make FFT detection quieter when nothing is changing
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2013-05-24
Teemu Murtola
Merge branch 'release-4-6'
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2013-05-24
Sander Pronk
Fixed a potential race condition in tMPI_Thread_create()
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2013-05-22
Teemu Murtola
Add a few sequence diagrams to Doxygen docs.
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2013-05-22
Mark Abraham
Clarify g_gyrate -h
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2013-05-22
Mark Abraham
Fix g_chi -omega
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2013-05-22
Pedro Lacerda
Fix genion -nq and -pq when using -neutral
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2013-05-21
Mark Abraham
Updated grompp cut-off and PME-Switch checks
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2013-05-21
P S Lacerda
Fix -neutral option in genion
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2013-05-21
Michael Shirts
Fixed problem with bond constraint dhdl being left out
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2013-05-21
Erik Lindahl
Fujitsu Sparc64 acceleration and general fixes for...
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2013-05-21
Sander Pronk
New version of thread_mpi with many minor enhancements
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2013-05-21
Mark Abraham
Hack compiler flags to silence warnings on gcc 4.8
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2013-05-21
Roland Schulz
Merge release-4-6 into master
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2013-05-17
Mark Abraham
Introduce fatal error for GB with FE
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2013-05-16
Justin Lemkul
Fixed g_sgangle legends.
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2013-05-16
David van der...
Fixed two compilation issues.
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2013-05-16
Carsten Kutzner
Choose the PBC image of each rotation group atom depending
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2013-05-15
Christoph Junghans
Merge "fixed incorrect scaling of cos-acceleration...
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2013-05-10
Sander Pronk
Merge "Fixing handling of perturbation mass changes...
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2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
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2013-05-10
Mark Abraham
Merge "improve build with OpenMM, still not 100% fixed...
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2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
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2013-05-10
Christoph Junghans
improve build with OpenMM, still not 100% fixed
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2013-05-08
Berk Hess
fixed incorrect scaling of cos-acceleration viscosity
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2013-05-08
Michael Shirts
fixing rerun with free energy + .xtc or .gro
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2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
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2013-05-02
Mark Abraham
Merge "Improve master-specific CMake behavior."
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2013-05-02
David van der...
Fixes #1238 g_hydorder does not call set_pbc.
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2013-05-01
David van der...
Merge "Updated source for Van der Waals radii."
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2013-04-30
Michael Shirts
Fixing handling of perturbation mass changes.
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2013-04-29
Magnus Lundborg
Fixes "Function type U-B not implemented in ip_pert."
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2013-04-29
Teemu Murtola
Remove gmx_ana_index_t::name and unused code.
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2013-04-29
Carsten Kutzner
Evaluate enforced rotation potenial with Verlet, fixes...
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2013-04-29
Christoph Junghans
Merge "Fix another bug in selection subexpression handl...
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2013-04-29
Christoph Junghans
Merge "Fix bug in selection subexpression handling."
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