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alexxy/gromacs.git
2011-10-06
Szilárd Páll
Merge "Removed duplicate CMake functionality" into...
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2011-10-05
Roland Schulz
Only create group if part of load communicator and...
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2011-09-30
Mark Abraham
Removed duplicate CMake functionality
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2011-09-27
Mark Abraham
Removed autotools and references to them.
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2011-09-23
Mark Abraham
Minor house-keeping
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2011-09-21
Rossen Apostolov
Updated version: now 4.6
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2011-09-21
David van der...
Commented out part of this new program that was not...
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2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
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2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
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2011-09-20
Rossen Apostolov
New release: 4.5.5
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2011-09-19
Justin A. Lemkul
Fixed typos in documentation.
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2011-09-19
Sander Pronk
C89 fixes.
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2011-09-19
David van der...
Fixed compilation issues
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2011-09-19
Rossen Apostolov
Merge "Resolved gerrit issue https://gerrit.gromacs...
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2011-09-19
David van der...
Resolved gerrit issue https://gerrit.gromacs.org/#chang...
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2011-09-19
Rossen Apostolov
Added support for g_dos, g_hydorder and g_densorder...
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2011-09-19
Rossen Apostolov
Fixed a bug in egbOBC and double precission.
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2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
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2011-09-16
Rossen Apostolov
Merge "g_wham: fixed pullx.xvg reading issue with pull_...
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2011-09-16
Erik Lindahl
Merge "made allocation for LINCS with particle decompos...
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2011-09-16
Jochen Hub
g_wham: fixed pullx.xvg reading issue with pull_geometr...
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2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
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2011-09-15
Berk Hess
Merge "Introduced different options for pdb2gmx termini...
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2011-09-15
Mark Abraham
Fix trjconv -sub
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2011-09-15
Mark Abraham
Warning about trjconv -sub needing many files open
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2011-09-15
Mark Abraham
g_sham -mdata is an input file, not output file
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2011-09-14
Mark Abraham
Format warning better
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2011-09-13
Rossen Apostolov
Merge "Added warning line." into release-4-5-patches
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2011-09-13
Erik Lindahl
Introduced different options for pdb2gmx termini introd...
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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
Berk Hess
made allocation for LINCS with particle decomposition...
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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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