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Added two missing headers
[alexxy/gromacs.git]
/
src
/
2011-07-11
Mark Abraham
Fix some identifier naming issues in last commit
tree
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commitdiff
2011-07-11
Mark Abraham
Avoided some integer overflows
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commitdiff
2011-07-08
Mark Abraham
Clarified use of OPLS/AA zwitterion termini
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commitdiff
2011-07-08
Mark Abraham
Fixed improper file close with GB and mdrun -debug
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commitdiff
2011-07-08
Mark Abraham
Made pdb2gmx error message less cryptic
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commitdiff
2011-07-01
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-07-01
Christoph Junghans
dl lib was missing in libgmx.pc if GMX_DLOPEN is enabled
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commitdiff
2011-07-01
Justin A. Lemkul
Fixed PME citation.
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commitdiff
2011-06-29
Justin A. Lemkul
Fixes for g_bar output. Units are now correct.
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commitdiff
2011-06-29
Mark Abraham
Revert "draft"
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commitdiff
2011-06-29
Mark Abraham
Improved error message and documentation
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commitdiff
2011-06-29
Mark Abraham
draft
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commitdiff
2011-06-23
Berk Hess
tpbconv can now read cpt files, fixes #741
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commitdiff
2011-06-22
Berk Hess
fixed convergence of multiple pull constraints
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commitdiff
2011-06-21
Justin A. Lemkul
Fixed typos.
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commitdiff
2011-06-21
Justin A. Lemkul
Made grompp fatal error a little more explicit.
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commitdiff
2011-06-21
Mark Abraham
Expanded LINCS warning text
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commitdiff
2011-06-20
Sander Pronk
Fixed symtab buffer error message.
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commitdiff
2011-06-10
Berk Hess
fixed grompp enx Nose-Hoover Xi reading, fixes #759
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commitdiff
2011-06-10
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-06-09
Justin A. Lemkul
genion and genbox now print in a consistent manner.
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commitdiff
2011-06-09
Christoph Junghans
Merge branch 'release-4-5-patches' of git://git.gromacs...
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commitdiff
2011-06-09
Christoph Junghans
Added a comment where bPhobics comes from
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commitdiff
2011-06-09
Berk Hess
fixed dirrent_t memory allocation issue on Solaris...
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commitdiff
2011-06-08
Christoph Junghans
removed duplicated bPhobics function (thx to Francois...
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commitdiff
2011-06-08
Christoph Junghans
cmake: remove selection/test* from gmxlib sources
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commitdiff
2011-06-08
Sander Pronk
Added support for SunCC on Solaris/SPARC.
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commitdiff
2011-06-08
Sander Pronk
Adressed over-eager warnings that gcc 4.5 generates.
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commitdiff
2011-06-08
Justin A. Lemkul
Minor clarifications to g_rotacf help information.
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commitdiff
2011-06-07
Mark Abraham
Fixed spelling of reproducible
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commitdiff
2011-05-31
David van der Spoel
Further patches to fluctuation code and density of...
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commitdiff
2011-05-31
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-05-30
Carsten Kutzner
Flooding as harm. restraint: Abort when origin position...
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commitdiff
2011-05-23
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-05-23
David van der Spoel
Re-implemented the fluctuation analysis, based on Entha...
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commitdiff
2011-05-17
Berk Hess
fixed minor memory leak with particle decomposition...
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commitdiff
2011-05-15
Roland Schulz
corrected typo: if(errno=EINVAL)
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commitdiff
2011-05-12
Berk Hess
removed memory allocation/free during constraining
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commitdiff
2011-05-11
Mark Abraham
Added reference to g_sas -h
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commitdiff
2011-05-11
Mark Abraham
Cleaned up g_sas help text
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commitdiff
2011-05-11
Justin A. Lemkul
Fixed typo.
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commitdiff
2011-05-10
Justin A. Lemkul
Fixed g_dipoles help description. Fixed spacing and...
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commitdiff
2011-05-10
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-05-10
Erik Marklund
Increased debugging output
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commitdiff
2011-05-10
Erik Marklund
Fixed long standing bug where the merging resulted...
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commitdiff
2011-05-09
Mark Abraham
Added hint about calling trjconv more than once
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commitdiff
2011-05-09
Mark Abraham
Spaced out paragraphs in trjconv help
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commitdiff
2011-05-07
David van der Spoel
Added computation of A and U.
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commitdiff
2011-05-06
David van der Spoel
Updated, made default tolerance for bisector more strin...
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commitdiff
2011-05-06
David van der Spoel
Fixed weight functions and added -dump option (hidden...
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commitdiff
2011-05-06
David van der Spoel
Updated. Fixed computation of frequency.
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commitdiff
2011-05-06
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2011-05-02
David van der Spoel
Updated the eqn for computing Delta. Now get roughly...
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commitdiff
2011-05-02
Mark Abraham
Removed duplicate definition of md_print_warning()
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commitdiff
2011-05-02
Erik Marklund
Commented out re-declaration of md_print_warning()
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commitdiff
2011-05-02
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-05-02
Erik Marklund
removed parentheses that caused problem with openmp
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commitdiff
2011-05-02
Erik Marklund
Changed isfinite() to combination of isinf() and isnan()
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commitdiff
2011-05-01
David van der Spoel
Multiplied the DoS by the timestep (between frames).
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commitdiff
2011-04-26
David van der Spoel
Updated. Now computes diffusion from the VACF.
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commitdiff
2011-04-23
David van der Spoel
Fixed x-axis to be in reciprocal cm.
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commitdiff
2011-04-23
David van der Spoel
Further updates. Still not perfect.
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commitdiff
2011-04-22
David van der Spoel
Added stuff to compute cP and S. Not complete yet.
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commitdiff
2011-04-22
Sander Pronk
Better checks for pthread_setaffinity_np().
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commitdiff
2011-04-22
Sander Pronk
Hard CPU affinity is set when Nthreads == Ncores.
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commitdiff
2011-04-21
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-04-21
Erik Marklund
Fixed NaN/Inf in acf
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commitdiff
2011-04-21
David van der Spoel
Updated to compute the fluidicity. Added refs for citation.
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commitdiff
2011-04-21
Sander Pronk
Windows build fix.
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commitdiff
2011-04-21
Sander Pronk
Added one last missing header in md_support.c
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commitdiff
2011-04-21
Berk Hess
removed an natoms*natoms double loop in index.c
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commitdiff
2011-04-21
Sander Pronk
Fixed thread_mpi's Makefile.am to not include removed...
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commitdiff
2011-04-21
Sander Pronk
Added prototypes for functions in md_support.c to mdrun.h
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commitdiff
2011-04-21
David van der Spoel
First version of a Density of States analysis tool.
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commitdiff
2011-04-20
Sander Pronk
Revert "NUMA aware memory allocators get called (for...
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commitdiff
2011-04-20
Sander Pronk
NUMA aware memory allocators get called (for Windows).
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commitdiff
2011-04-20
Sander Pronk
New thread_mpi library, with NUMA aware allocator for...
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commitdiff
2011-04-19
Justin A. Lemkul
Made Gromacs compile again.
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commitdiff
2011-04-19
Justin A. Lemkul
Small improvement to g_protonate, to use gmx_strdup...
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commitdiff
2011-04-14
Mark Abraham
Removed unnecessary #includes
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commitdiff
2011-04-14
Mark Abraham
Deleted duplicated code
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commitdiff
2011-04-14
Mark Abraham
Moved various support functions for do_md into mdlib
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commitdiff
2011-04-14
Mark Abraham
Moved iterated-constraints code into mdlib
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commitdiff
2011-04-14
Mark Abraham
Moved heuristic neighbor-list code into mdlib
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commitdiff
2011-04-14
Mark Abraham
Fixed code duplication
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commitdiff
2011-04-11
Justin A. Lemkul
Revision to previous commit: fixed typo and now bugs...
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commitdiff
2011-04-11
Justin A. Lemkul
Made g_protonate (partially) work.
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commitdiff
2011-04-10
David van der Spoel
Merge branch 'release-4-5-patches' of git.gromacs.org...
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commitdiff
2011-04-08
Szilard Pall
fixed g_tune_pme to pass correctly boolean arguments...
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commitdiff
2011-04-07
Justin A. Lemkul
Revised wording in pdb2gmx.c, hopefully clearer now.
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commitdiff
2011-04-06
Justin A. Lemkul
Added documentation about proper use of pdb2gmx -ter.
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commitdiff
2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
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commitdiff
2011-04-04
David van der Spoel
Removed superfluous file.
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commitdiff
2011-04-04
David van der Spoel
Made new programs compile with gcc -pedantic.
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commitdiff
2011-04-04
Justin Lemkul
A few more additions to wman.c to account for symbol...
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commitdiff
2011-04-04
David van der Spoel
Merge branch 'release-4-5-patches' into orderparm
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commitdiff
2011-04-04
David van der Spoel
Latest fixes from Bjorn Steen Saethre
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commitdiff
2011-04-01
Sander Pronk
Fixed g_pme_error to use MPI, but not threads.
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commitdiff
2011-03-31
Berk Hess
fixed genbox -ci only filling part of triclinic boxes
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commitdiff
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