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Write forces and velocities to compressed TNG.
2015-12-05
Magnus Lundborg
Write forces and velocities to compressed TNG.
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2015-11-24
David van der Spoel
Fixes newly introduced bug in make_ndx.
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2015-11-23
David van der Spoel
Moved domdec structures out of commrec.h.
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2015-11-22
David van der Spoel
Cleanups in legacyheader/types/commrec.h
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2015-11-21
David van der Spoel
Merged legacyheaders/types/qmmmrec.h into mdlib/qmmm.h
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2015-11-20
David van der Spoel
Moved legacyheaders/types/group.h to mdtypes.
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2015-11-20
David van der Spoel
Merged legacyheaders/types/ns.h and nblist.h to mdtypes...
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2015-11-20
David van der Spoel
Combine enums.h and names*.
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2015-11-20
Mark Abraham
Split wallcycle interface
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2015-11-20
David van der Spoel
Merged legacyheaders/nrnb.h and types/nrnb.h to gmxlib.
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2015-11-20
David van der Spoel
Moved mdatom.h from legacyheader/types to mdtypes.
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2015-11-15
David van der Spoel
Merged legacyheaders/types/state.h into mdtypes/state.h
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2015-11-14
Berk Hess
Optimized the bonded thread force reduction
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2015-11-13
David van der Spoel
Moved genborn.h to mdlib
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2015-11-12
David van der Spoel
Moved txtdump.* to fileio.
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2015-11-12
David van der Spoel
Moved copyrite.* to fileio from gmxlib and legacyheaders.
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2015-10-18
David van der Spoel
Moved pbc/cut-off related utilities from typedefs to...
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2015-10-15
David van der Spoel
Freed memory in legacy statistics routines.
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2015-10-15
Berk Hess
Fixed nbnxn_4xN performance regression
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2015-10-07
Berk Hess
Fix bugs with intermol interactions and DD
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2015-10-03
David van der Spoel
Removed simple.h
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2015-10-02
David van der Spoel
Removed simple.h from nb_kernel_avx_256_XX
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2015-10-01
Teemu Murtola
Enable time unit and selections in ICommandLineOptionsModule
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2015-09-30
David van der Spoel
Removed types/nblist.h and types/nsgrid.h from typedefs.h
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2015-09-30
David van der Spoel
Removed types/mdatom.h from typedefs.h
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2015-09-29
David van der Spoel
Removed types/inputrec.h from typedefs.h and releted...
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2015-09-29
Mark Abraham
Clean up of tables code
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2015-09-29
Mark Abraham
Move tables.c to new module and C++
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2015-09-29
David van der Spoel
Fixes bug in the computation of Coefficient of Thermal...
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2015-09-22
David van der Spoel
Removed four includes from legacyheaders/typedefs.h
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2015-09-22
David van der Spoel
Removed legacyheaders/types/commrec_fwd.h from typedef.h
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2015-09-10
David van der Spoel
Removed <sys/types.h> and "types/constr.h" from typedefs
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2015-09-08
David van der Spoel
Moved functions operating on forcerec to separate header.
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2015-09-04
Rossen Apostolov
Converted essentialdynamics module to C++.
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2015-09-02
Béla Voß
Avoid integer overflow in gmx_wham by using gmx_int64_t.
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2015-08-03
David van der Spoel
Made output from dumping neightborlists easier to read.
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2015-07-29
Erik Lindahl
Moved another bunch of mdlib utils to C++
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2015-07-29
Erik Lindahl
Update naming standards to avoid hungarian notation...
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2015-07-24
Teemu Murtola
Rename trnio.* to trrio.*
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2015-05-12
Jochen Hub
OpenMP parallelization of g_wham
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2015-04-09
David van der Spoel
Clarified comments for time-dependent electric fields.
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2015-04-08
David van der Spoel
Fixed incorrect output of gb_algorith as sa_algorithm.
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2014-10-28
David van der Spoel
Even more refreshing quotes.
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2014-09-22
Mark Abraham
More quotes
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2014-09-22
Erik Lindahl
More quotes
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2014-09-19
Teemu Murtola
Add support for cumulative histograms
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2014-09-17
David van der Spoel
Merge release-5-0 into master
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2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
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2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
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2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
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2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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2014-06-12
Erik Lindahl
Always write output from genion
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2014-06-11
David van der Spoel
Fixes bug where -e and -dt flags did not work anymore.
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2014-06-11
Berk Hess
Made repl_ex time step more readable
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2014-06-07
Teemu Murtola
Improve (Selection|FileName)OptionManager handling
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2014-06-07
Teemu Murtola
Replace all command line parsing with Options
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2014-06-07
Teemu Murtola
Move residuetype handling to its own file.
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2014-06-07
Teemu Murtola
Remove support for "old" index file format
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2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
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2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
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2014-05-24
Mark Abraham
Move tools code to where it is used
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2014-05-18
Teemu Murtola
Move 3dview.* to programs/view/
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2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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2014-03-17
Teemu Murtola
Update manual analysis section
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2014-02-21
Nina Fischer
Added new amber99sb-ildn-bsc0 force field.
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2014-02-10
David van der Spoel
Moved conditional cmake code for vmdio.
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2014-01-19
Mark Abraham
Clean up after gmxcpp
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2013-12-23
David van der Spoel
Fixed compilation issue due to gcc4.8
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2013-07-24
David van der Spoel
Fixes #1312 uninitialized error in g_enemat.
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2013-05-16
David van der Spoel
Fixed two compilation issues.
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2013-05-02
David van der Spoel
Fixes #1238 g_hydorder does not call set_pbc.
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2013-03-07
David van der Spoel
Fixes #1183 PBC bug in g_mindist
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2013-02-13
David van der Spoel
Plain text quotes.
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2012-11-26
David van der Spoel
Fixes #1035 NaN in g_cluster output.
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2012-11-20
David van der Spoel
Fixes bug in g_hbond that makes it produce fatal error.
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2012-10-21
David van der Spoel
Fixed Bug #593 about memory hole in trjcat.
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2012-10-04
David van der Spoel
Set return value to FALSE (0) in estimate_dt in libxdrf.c
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2012-09-07
David van der Spoel
Adapted NMR related data to new pdb format.
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2012-09-04
David van der Spoel
Made tutorial slightly less confusing.
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2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
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2012-06-30
David van der Spoel
Fixed bug in free energy calculation for Morse potentials
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2012-06-21
David van der Spoel
Fixes #961 - Shake reports wrong error
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2012-03-17
David van der Spoel
Removed qhop files from this branch.
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2012-03-10
David van der Spoel
Vibration spectra from velocity ACF or Normal modes.
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2012-01-31
David van der Spoel
Changed order of parameters in top file
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2012-01-25
David van der Spoel
Added two new bonded functions.
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2012-01-17
David van der Spoel
Replace stderr by stdout in editconf terminal output...
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2012-01-04
David van der Spoel
Introduced fatal error in grompp for incorrect use...
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2011-09-21
David van der Spoel
Commented out part of this new program that was not...
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2011-09-21
David van der Spoel
Fixed documentation issue described in redmine issue...
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2011-09-21
David van der Spoel
Fixed documentation issue described in redmine issue...
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2011-09-19
David van der Spoel
Fixed compilation issues
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2011-09-19
David van der Spoel
Resolved gerrit issue https://gerrit.gromacs.org/#change,126
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2011-09-13
David van der Spoel
Added warning line.
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2011-07-20
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-07-20
David van der Spoel
Added initialization of arrays after srenew call.
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2011-07-20
David van der Spoel
Added initialization of arrays after srenew call.
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