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alexxy/gromacs.git
2011-09-13
Rossen Apostolov
Merge "Added warning line." into release-4-5-patches
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2011-09-13
Berk Hess
Merge "Fix pdb2gmx -debug and .hdb files" into release...
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2011-09-13
Berk Hess
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal...
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2011-09-13
Berk Hess
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp...
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2011-09-13
David van der...
Added warning line.
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2011-09-13
Erik Lindahl
Fixed incorrection AmberGS force field (redmine #728)
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2011-09-13
Roland Schulz
Merge "fixed grompp issue with decoupling and virtual...
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2011-09-13
Rossen Apostolov
Merge "Fixes for CMake finding FORTRAN library names...
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2011-09-13
Berk Hess
Merge "Remove segv in xpm2ps, fixes #611" into release...
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2011-09-13
Berk Hess
fixed grompp issue with decoupling and virtual sites
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2011-09-13
Mark Abraham
Fix pdb2gmx -debug and .hdb files
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2011-09-13
Mark Abraham
Fix for CMake finding LAPACK
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2011-09-13
Mark Abraham
Added ACE and CT3 to CHARMM27 aminoacids.rtp
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2011-09-13
Mark Abraham
Fixed charge groups of CHARMM27 DNA/RNA terminal H
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2011-09-13
Mark Abraham
Fixes for CMake finding FORTRAN library names on POWER6
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2011-09-09
Rossen Apostolov
Added support for custom external BLAS/LAPACK libraries.
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2011-09-06
Mark Abraham
Fix bug with large ints without MPI_IN_PLACE
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2011-09-05
Michael Shirts
Merge "fixed incorrect pV term in the energy file"...
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2011-09-01
Mark Abraham
Made grompp note about non-zero charge more useful
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2011-09-01
Mark Abraham
Re-implemented generating default protein index groups
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2011-09-01
Mark Abraham
Adjusted construction of default index groups
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2011-09-01
Mark Abraham
Fixed comment
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2011-08-31
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
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2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
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2011-08-25
Carsten Kutzner
Instead of a segv, mdrun now gives an error msg if...
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2011-08-23
Roland Schulz
Merge "Fixed g_disre dereferencing cr" into release...
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2011-08-23
Roland Schulz
Merge "Typo fix" into release-4-5-patches
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2011-08-23
Roland Schulz
Merge "fixed operation on closed file structure in...
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2011-08-23
Roland Schulz
Merge "fixed possible infinite loop when reading atom...
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2011-08-23
Mark Abraham
Fixed g_disre dereferencing cr
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2011-08-23
Mark Abraham
Typo fix
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2011-08-22
Berk Hess
fixed operation on closed file structure in gmx_rmsdist...
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2011-08-22
Berk Hess
fixed possible infinite loop when reading atom types...
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2011-08-19
Mark Abraham
Explained terminal residues and AMBER in pdb2gmx -h
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2011-08-16
Mark Abraham
Made free energy perturbation work with CMAP
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2011-08-15
Berk Hess
fixed incorrect pointer assignment in g_protonate
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2011-08-12
Berk Hess
implemented full exclusion support for the charge-group...
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2011-08-11
Roland Schulz
Merge "removed npmenodes mismatch warning in read_check...
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2011-08-11
Berk Hess
Merge "Make sure that ftell works correctly for files...
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2011-08-10
Roland Schulz
Make sure that ftell works correctly for files opened...
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2011-08-10
Berk Hess
removed npmenodes mismatch warning in read_checkpoint...
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2011-08-10
Berk Hess
removed fatal_error for prime number of nodes when...
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2011-08-03
Mark Abraham
Fixed output bug in demux.pl
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2011-08-02
Carsten Kutzner
Typo.
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2011-08-02
Berk Hess
made trjconv -novel work again, fixes #722
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2011-07-29
Carsten Kutzner
Fixed calculation of max and min number of PME-only...
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2011-07-22
Michael Shirts
number of degrees of freedom can be fractional -- in...
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2011-07-20
Justin A. Lemkul
Removed jargon and abbreviations from pdb2gmx.
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2011-07-20
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-07-20
David van der...
Added initialization of arrays after srenew call.
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2011-07-17
Mark Abraham
Streamlined small part of pdb2gmx
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2011-07-15
Mark Abraham
Reading a .g96 trajectory now causes fatal error
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2011-07-13
Berk Hess
fixed div by 0 in compute_io, fixes #778
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2011-07-11
Carsten Kutzner
Added two missing headers
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2011-07-11
Mark Abraham
Fix some identifier naming issues in last commit
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2011-07-11
Mark Abraham
Avoided some integer overflows
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2011-07-08
Mark Abraham
Clarified use of OPLS/AA zwitterion termini
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2011-07-08
Mark Abraham
Fixed improper file close with GB and mdrun -debug
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2011-07-08
Mark Abraham
Made pdb2gmx error message less cryptic
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2011-07-06
Carsten Kutzner
Added globsig.h to include/types/Makefile.am
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2011-07-01
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-07-01
Christoph Junghans
dl lib was missing in libgmx.pc if GMX_DLOPEN is enabled
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2011-07-01
Justin A. Lemkul
Fixed PME citation.
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2011-06-29
Justin A. Lemkul
Fixes for g_bar output. Units are now correct.
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2011-06-29
Mark Abraham
Revert "draft"
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2011-06-29
Mark Abraham
Improved error message and documentation
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2011-06-29
Mark Abraham
draft
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2011-06-23
Berk Hess
tpbconv can now read cpt files, fixes #741
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2011-06-22
Berk Hess
fixed convergence of multiple pull constraints
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2011-06-21
Justin A. Lemkul
Fixed typos.
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2011-06-21
Justin A. Lemkul
Made grompp fatal error a little more explicit.
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2011-06-21
Mark Abraham
Expanded LINCS warning text
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2011-06-20
Sander Pronk
Fixed symtab buffer error message.
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2011-06-16
Christoph Junghans
cmake: rename LIB to GMXLIB to avoid conflict with...
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2011-06-10
Berk Hess
fixed grompp enx Nose-Hoover Xi reading, fixes #759
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2011-06-10
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-06-09
Justin A. Lemkul
genion and genbox now print in a consistent manner.
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2011-06-09
Christoph Junghans
Merge branch 'release-4-5-patches' of git://git.gromacs...
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2011-06-09
Christoph Junghans
Added a comment where bPhobics comes from
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2011-06-09
Berk Hess
fixed dirrent_t memory allocation issue on Solaris...
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2011-06-08
Christoph Junghans
removed duplicated bPhobics function (thx to Francois...
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2011-06-08
Christoph Junghans
cmake: remove selection/test* from gmxlib sources
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2011-06-08
Sander Pronk
Added support for SunCC on Solaris/SPARC.
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2011-06-08
Sander Pronk
Adressed over-eager warnings that gcc 4.5 generates.
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2011-06-08
Justin A. Lemkul
Minor clarifications to g_rotacf help information.
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2011-06-07
Mark Abraham
Fixed spelling of reproducible
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2011-05-31
David van der...
Further patches to fluctuation code and density of...
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2011-05-31
David van der...
Added quote.
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2011-05-31
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-30
Carsten Kutzner
Flooding as harm. restraint: Abort when origin position...
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2011-05-26
Justin A. Lemkul
Fixes to sugar dihedrals.
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2011-05-23
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2011-05-23
David van der...
Re-implemented the fluctuation analysis, based on Entha...
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2011-05-18
Rossen Apostolov
Fixed g_tcaf citation in html docs
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2011-05-17
Berk Hess
fixed minor memory leak with particle decomposition...
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2011-05-15
Roland Schulz
corrected typo: if(errno=EINVAL)
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2011-05-12
Berk Hess
removed memory allocation/free during constraining
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2011-05-11
Mark Abraham
Added reference to g_sas -h
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2011-05-11
Mark Abraham
Cleaned up g_sas help text
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2011-05-11
Justin A. Lemkul
Fixed typo.
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