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Decoupled repl_ex_nst from nstcalcenergy
2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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2014-06-09
Rossen Apostolov
Install libraries in correct directories on multiarch...
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2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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2014-06-09
Erik Lindahl
Fixed the output format of g_principal
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2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
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2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
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2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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2014-06-05
Mark Abraham
New quotes
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2014-06-04
Rossen Apostolov
Updated C-/N-terminal partial charges in Amber03.ff.
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2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
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2014-06-01
Szilárd Páll
Add quote on the kT-kj/mol conversion factor
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2014-06-01
Erik Lindahl
Fixed typo in manual
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2014-05-31
David van der Spoel
Permit trjconv to read and write velocities with TNG...
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2014-05-30
Mark Abraham
Finalize change from GMX_CPU_ACCELERATION to GMX_SIMD
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2014-05-24
Rossen Apostolov
Simplified section "Porting".
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2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
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2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
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2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
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2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
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2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
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2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
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2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
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2014-05-18
Mark Abraham
Fix indenting of .tpr parameter dump in mdrun log file
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2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
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2014-05-09
Berk Hess
Minor tweaks to the DD setup
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2014-05-09
Roland Schulz
Fix comparison of array to NULL
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2014-05-09
Roland Schulz
Merge "Merge branch release-4-6 into release-5-0" into...
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2014-05-09
Roland Schulz
Fix OpenMP scope error
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
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2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
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2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
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2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
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2014-04-16
Mark Abraham
Fix and simplify version matching for running tests
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2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
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2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
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2014-04-07
Teemu Murtola
Doxygen documentation for version.h
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2014-04-03
Mark Abraham
Move string-parsing code to where it can be reused
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2014-04-02
Roland Schulz
Add doc for spec. values of GMX_MAXBACKUP
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2014-04-02
David van der Spoel
Removed possibility of compiling with GSL.
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2014-04-02
Teemu Murtola
Move string2.* to utility/cstringutil.*
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2014-04-02
Mark Abraham
Fixes for g_tune_pme for 5.0
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2014-04-02
Mark Abraham
Fix bug accumulating nrank_pp_intranode on PME ranks
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2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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2014-04-02
Mark Abraham
Re-use gmx_greatest_common_divisor()
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2014-04-01
Teemu Murtola
Move smalloc.h to utility/
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2014-03-31
David van der Spoel
Fixed compilation issue in fgrid.cpp due to int/enum
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2014-03-31
Mark Abraham
Remove quote
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2014-03-31
Rossen Apostolov
Added CMake support for Extrae.
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2014-03-31
Teemu Murtola
Clean up smalloc.h
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2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
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2014-03-31
Roland Schulz
Disable shared libraries by default for mdrun-only
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2014-03-31
Teemu Murtola
Remove dependency on commandline/ from oenv.cpp
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2014-03-29
Christian Wennberg
Free-energy support for LJ-PME
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2014-03-29
Teemu Murtola
Optimize intermodule dependencies
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2014-03-29
Teemu Murtola
Improve version information handling
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2014-03-29
Teemu Murtola
Better include dependency graph generator
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2014-03-28
Carsten Kutzner
Fix documentation issues for interactive MD module.
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2014-03-28
Christian Wennberg
New VDW kernel flavour for LJ-PME and updated group...
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2014-03-26
Daniel Landau
Add Cray compiler support
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2014-03-26
Carsten Kutzner
Documentation house-keeping in file swapcoords.c
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2014-03-26
Martin Hoefling
Interactive Molecular Dynamics (IMD)
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2014-03-23
Mark Abraham
Keep CMake quiet about non-detection of optional stuff
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2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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2014-03-23
Berk Hess
CUDA cut-off kernels now shift exclusion energies
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2014-03-23
Mark Abraham
Fix print_date_and_time
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2014-03-18
Roland Schulz
Fix dependencies on config.h for typedefs.h
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2014-03-18
Christian Wennberg
Bugfix in LJ-PME without electrostatics
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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
Fix perturbation to Verlet scheme when not perturbing
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2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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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
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
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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2014-03-06
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
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 Spoel
Six new quotes from classic literature.
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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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2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
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