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Merge "Fixes for CMake finding FORTRAN library names on POWER6" into release-4-5...
[alexxy/gromacs.git]
/
src
/
2011-09-13
Rossen Apostolov
Merge "Fixes for CMake finding FORTRAN library names...
tree
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commitdiff
2011-09-13
Berk Hess
Merge "Remove segv in xpm2ps, fixes #611" into release...
tree
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commitdiff
2011-09-06
Mark Abraham
Fix bug with large ints without MPI_IN_PLACE
tree
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commitdiff
2011-09-05
Michael Shirts
Merge "fixed incorrect pV term in the energy file"...
tree
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commitdiff
2011-09-01
Mark Abraham
Made grompp note about non-zero charge more useful
tree
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commitdiff
2011-09-01
Mark Abraham
Re-implemented generating default protein index groups
tree
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commitdiff
2011-09-01
Mark Abraham
Adjusted construction of default index groups
tree
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commitdiff
2011-09-01
Mark Abraham
Fixed comment
tree
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commitdiff
2011-08-31
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
tree
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commitdiff
2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
tree
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commitdiff
2011-08-25
Carsten Kutzner
Instead of a segv, mdrun now gives an error msg if...
tree
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commitdiff
2011-08-23
Roland Schulz
Merge "Fixed g_disre dereferencing cr" into release...
tree
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commitdiff
2011-08-23
Roland Schulz
Merge "Typo fix" into release-4-5-patches
tree
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commitdiff
2011-08-23
Roland Schulz
Merge "fixed operation on closed file structure in...
tree
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commitdiff
2011-08-23
Roland Schulz
Merge "fixed possible infinite loop when reading atom...
tree
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commitdiff
2011-08-23
Mark Abraham
Fixed g_disre dereferencing cr
tree
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commitdiff
2011-08-23
Mark Abraham
Typo fix
tree
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commitdiff
2011-08-22
Berk Hess
fixed operation on closed file structure in gmx_rmsdist...
tree
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commitdiff
2011-08-22
Berk Hess
fixed possible infinite loop when reading atom types...
tree
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commitdiff
2011-08-19
Mark Abraham
Explained terminal residues and AMBER in pdb2gmx -h
tree
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commitdiff
2011-08-16
Mark Abraham
Made free energy perturbation work with CMAP
tree
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commitdiff
2011-08-15
Berk Hess
fixed incorrect pointer assignment in g_protonate
tree
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commitdiff
2011-08-12
Berk Hess
implemented full exclusion support for the charge-group...
tree
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commitdiff
2011-08-11
Roland Schulz
Merge "removed npmenodes mismatch warning in read_check...
tree
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commitdiff
2011-08-11
Berk Hess
Merge "Make sure that ftell works correctly for files...
tree
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commitdiff
2011-08-10
Roland Schulz
Make sure that ftell works correctly for files opened...
tree
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commitdiff
2011-08-10
Berk Hess
removed npmenodes mismatch warning in read_checkpoint...
tree
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commitdiff
2011-08-10
Berk Hess
removed fatal_error for prime number of nodes when...
tree
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commitdiff
2011-08-02
Carsten Kutzner
Typo.
tree
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commitdiff
2011-08-02
Berk Hess
made trjconv -novel work again, fixes #722
tree
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commitdiff
2011-07-29
Carsten Kutzner
Fixed calculation of max and min number of PME-only...
tree
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commitdiff
2011-07-22
Michael Shirts
number of degrees of freedom can be fractional -- in...
tree
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commitdiff
2011-07-20
Justin A. Lemkul
Removed jargon and abbreviations from pdb2gmx.
tree
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commitdiff
2011-07-20
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-07-20
David van der Spoel
Added initialization of arrays after srenew call.
tree
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commitdiff
2011-07-17
Mark Abraham
Streamlined small part of pdb2gmx
tree
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commitdiff
2011-07-15
Mark Abraham
Reading a .g96 trajectory now causes fatal error
tree
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commitdiff
2011-07-13
Berk Hess
fixed div by 0 in compute_io, fixes #778
tree
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commitdiff
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
tree
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commitdiff
2011-07-08
Mark Abraham
Clarified use of OPLS/AA zwitterion termini
tree
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commitdiff
2011-07-08
Mark Abraham
Fixed improper file close with GB and mdrun -debug
tree
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commitdiff
2011-07-08
Mark Abraham
Made pdb2gmx error message less cryptic
tree
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commitdiff
2011-07-01
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-07-01
Christoph Junghans
dl lib was missing in libgmx.pc if GMX_DLOPEN is enabled
tree
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commitdiff
2011-07-01
Justin A. Lemkul
Fixed PME citation.
tree
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commitdiff
2011-06-29
Justin A. Lemkul
Fixes for g_bar output. Units are now correct.
tree
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commitdiff
2011-06-29
Mark Abraham
Revert "draft"
tree
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commitdiff
2011-06-29
Mark Abraham
Improved error message and documentation
tree
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commitdiff
2011-06-29
Mark Abraham
draft
tree
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commitdiff
2011-06-23
Berk Hess
tpbconv can now read cpt files, fixes #741
tree
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commitdiff
2011-06-22
Berk Hess
fixed convergence of multiple pull constraints
tree
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commitdiff
2011-06-21
Justin A. Lemkul
Fixed typos.
tree
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commitdiff
2011-06-21
Justin A. Lemkul
Made grompp fatal error a little more explicit.
tree
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commitdiff
2011-06-21
Mark Abraham
Expanded LINCS warning text
tree
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commitdiff
2011-06-20
Sander Pronk
Fixed symtab buffer error message.
tree
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commitdiff
2011-06-10
Berk Hess
fixed grompp enx Nose-Hoover Xi reading, fixes #759
tree
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commitdiff
2011-06-10
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-06-09
Justin A. Lemkul
genion and genbox now print in a consistent manner.
tree
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commitdiff
2011-06-09
Christoph Junghans
Merge branch 'release-4-5-patches' of git://git.gromacs...
tree
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commitdiff
2011-06-09
Christoph Junghans
Added a comment where bPhobics comes from
tree
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commitdiff
2011-06-09
Berk Hess
fixed dirrent_t memory allocation issue on Solaris...
tree
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commitdiff
2011-06-08
Christoph Junghans
removed duplicated bPhobics function (thx to Francois...
tree
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commitdiff
2011-06-08
Christoph Junghans
cmake: remove selection/test* from gmxlib sources
tree
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commitdiff
2011-06-08
Sander Pronk
Added support for SunCC on Solaris/SPARC.
tree
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commitdiff
2011-06-08
Sander Pronk
Adressed over-eager warnings that gcc 4.5 generates.
tree
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commitdiff
2011-06-08
Justin A. Lemkul
Minor clarifications to g_rotacf help information.
tree
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commitdiff
2011-06-07
Mark Abraham
Fixed spelling of reproducible
tree
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commitdiff
2011-05-31
David van der Spoel
Further patches to fluctuation code and density of...
tree
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commitdiff
2011-05-31
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-30
Carsten Kutzner
Flooding as harm. restraint: Abort when origin position...
tree
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commitdiff
2011-05-23
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-23
David van der Spoel
Re-implemented the fluctuation analysis, based on Entha...
tree
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commitdiff
2011-05-17
Berk Hess
fixed minor memory leak with particle decomposition...
tree
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commitdiff
2011-05-15
Roland Schulz
corrected typo: if(errno=EINVAL)
tree
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commitdiff
2011-05-12
Berk Hess
removed memory allocation/free during constraining
tree
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commitdiff
2011-05-11
Mark Abraham
Added reference to g_sas -h
tree
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commitdiff
2011-05-11
Mark Abraham
Cleaned up g_sas help text
tree
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commitdiff
2011-05-11
Justin A. Lemkul
Fixed typo.
tree
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commitdiff
2011-05-10
Justin A. Lemkul
Fixed g_dipoles help description. Fixed spacing and...
tree
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commitdiff
2011-05-10
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-10
Erik Marklund
Increased debugging output
tree
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commitdiff
2011-05-10
Erik Marklund
Fixed long standing bug where the merging resulted...
tree
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commitdiff
2011-05-09
Mark Abraham
Added hint about calling trjconv more than once
tree
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commitdiff
2011-05-09
Mark Abraham
Spaced out paragraphs in trjconv help
tree
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commitdiff
2011-05-07
David van der Spoel
Added computation of A and U.
tree
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commitdiff
2011-05-06
David van der Spoel
Updated, made default tolerance for bisector more strin...
tree
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commitdiff
2011-05-06
David van der Spoel
Fixed weight functions and added -dump option (hidden...
tree
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commitdiff
2011-05-06
David van der Spoel
Updated. Fixed computation of frequency.
tree
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commitdiff
2011-05-06
David van der Spoel
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-05
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2011-05-02
David van der Spoel
Updated the eqn for computing Delta. Now get roughly...
tree
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commitdiff
2011-05-02
Mark Abraham
Removed duplicate definition of md_print_warning()
tree
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commitdiff
2011-05-02
Erik Marklund
Commented out re-declaration of md_print_warning()
tree
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commitdiff
2011-05-02
Erik Marklund
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2011-05-02
Erik Marklund
removed parentheses that caused problem with openmp
tree
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commitdiff
2011-05-02
Erik Marklund
Changed isfinite() to combination of isinf() and isnan()
tree
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commitdiff
2011-05-01
David van der Spoel
Multiplied the DoS by the timestep (between frames).
tree
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commitdiff
2011-04-26
David van der Spoel
Updated. Now computes diffusion from the VACF.
tree
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commitdiff
2011-04-23
David van der Spoel
Fixed x-axis to be in reciprocal cm.
tree
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commitdiff
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