biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ shortlog
commit
grep
author
committer
pickaxe
?
search:
re
summary
| shortlog |
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
alexxy/gromacs.git
2011-11-27
Roland Schulz
Merge "Fixes inconsistent spelling of Git cmake variabl...
commit
|
commitdiff
|
tree
|
snapshot
2011-11-27
Roland Schulz
Merge "Replace '_' in all mdp options to '-'" into...
commit
|
commitdiff
|
tree
|
snapshot
2011-11-27
Roland Schulz
Merge "Cleaning up some bad coding practices" into...
commit
|
commitdiff
|
tree
|
snapshot
2011-11-27
Roland Schulz
Removing TestBuildAll test
commit
|
commitdiff
|
tree
|
snapshot
2011-11-27
Roland Schulz
Merge "Added support for submission to cdash servers...
commit
|
commitdiff
|
tree
|
snapshot
2011-11-25
Roland Schulz
Merge "Changed cryptic variable names" into release-4-6
commit
|
commitdiff
|
tree
|
snapshot
2011-11-25
Roland Schulz
Cleaning up some bad coding practices
commit
|
commitdiff
|
tree
|
snapshot
2011-11-25
Rossen Apostolov
Added support for submission to cdash servers.
commit
|
commitdiff
|
tree
|
snapshot
2011-11-25
Roland Schulz
Fixes inconsistent spelling of Git cmake variables
commit
|
commitdiff
|
tree
|
snapshot
2011-11-25
Mark Abraham
Changed cryptic variable names
commit
|
commitdiff
|
tree
|
snapshot
2011-11-08
Alexey Shvetsov
mdp options in *.html also uses '-' instead of '_'
commit
|
commitdiff
|
tree
|
snapshot
2011-10-20
Alexey Shvetsov
Replace '_' to '-' in mdp options for tutorials
commit
|
commitdiff
|
tree
|
snapshot
2011-10-20
Alexey Shvetsov
Replace '_' in all mdp options to '-'
commit
|
commitdiff
|
tree
|
snapshot
2011-10-20
Christoph Junghans
Merge "Changed default value for g_anaeig -last to...
commit
|
commitdiff
|
tree
|
snapshot
2011-10-20
Christoph Junghans
Merge "Add CMakeLists.txt.user to gitignore" into relea...
commit
|
commitdiff
|
tree
|
snapshot
2011-10-15
Christoph Junghans
Merge "Fixes MPI_GROUP_EMPTY for tMPI" into release-4-6
commit
|
commitdiff
|
tree
|
snapshot
2011-10-13
Mark Abraham
Changed default value for g_anaeig -last to -1
commit
|
commitdiff
|
tree
|
snapshot
2011-10-11
Alexey Shvetsov
Add CMakeLists.txt.user to gitignore
commit
|
commitdiff
|
tree
|
snapshot
2011-10-11
Alexey Shvetsov
Updated grompp.mdp for tutor/water
commit
|
commitdiff
|
tree
|
snapshot
2011-10-11
Roland Schulz
Fixes MPI_GROUP_EMPTY for tMPI
commit
|
commitdiff
|
tree
|
snapshot
2011-10-06
Szilárd Páll
Merge "Removed duplicate CMake functionality" into...
commit
|
commitdiff
|
tree
|
snapshot
2011-10-05
Roland Schulz
Only create group if part of load communicator and...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-30
Mark Abraham
Removed duplicate CMake functionality
commit
|
commitdiff
|
tree
|
snapshot
2011-09-27
Mark Abraham
Removed autotools and references to them.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-23
Mark Abraham
Minor house-keeping
commit
|
commitdiff
|
tree
|
snapshot
2011-09-21
Rossen Apostolov
Updated version: now 4.6
commit
|
commitdiff
|
tree
|
snapshot
2011-09-21
David van der...
Commented out part of this new program that was not...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-21
David van der...
Fixed documentation issue described in redmine issue...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-20
Rossen Apostolov
New release: 4.5.5
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Justin A. Lemkul
Fixed typos in documentation.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Sander Pronk
C89 fixes.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
David van der...
Fixed compilation issues
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Rossen Apostolov
Merge "Resolved gerrit issue https://gerrit.gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
David van der...
Resolved gerrit issue https://gerrit.gromacs.org/#chang...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Rossen Apostolov
Added support for g_dos, g_hydorder and g_densorder...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Rossen Apostolov
Fixed a bug in egbOBC and double precission.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-19
Berk Hess
added grompp check for posres+pcoupl+refcoord_scaling=no
commit
|
commitdiff
|
tree
|
snapshot
2011-09-16
Rossen Apostolov
Merge "g_wham: fixed pullx.xvg reading issue with pull_...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-16
Erik Lindahl
Merge "made allocation for LINCS with particle decompos...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-16
Jochen Hub
g_wham: fixed pullx.xvg reading issue with pull_geometr...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-15
Berk Hess
mdrun -multi -cpi now checks if simulations parts are...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-15
Berk Hess
Merge "Introduced different options for pdb2gmx termini...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-15
Mark Abraham
Fix trjconv -sub
commit
|
commitdiff
|
tree
|
snapshot
2011-09-15
Mark Abraham
Warning about trjconv -sub needing many files open
commit
|
commitdiff
|
tree
|
snapshot
2011-09-15
Mark Abraham
g_sham -mdata is an input file, not output file
commit
|
commitdiff
|
tree
|
snapshot
2011-09-14
Mark Abraham
Format warning better
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Rossen Apostolov
Merge "Added warning line." into release-4-5-patches
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Erik Lindahl
Introduced different options for pdb2gmx termini introd...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Berk Hess
Merge "Fix pdb2gmx -debug and .hdb files" into release...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Berk Hess
Merge "Fixed charge groups of CHARMM27 DNA/RNA terminal...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Berk Hess
Merge "Added ACE and CT3 to CHARMM27 aminoacids.rtp...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
David van der...
Added warning line.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Erik Lindahl
Fixed incorrection AmberGS force field (redmine #728)
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Roland Schulz
Merge "fixed grompp issue with decoupling and virtual...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Rossen Apostolov
Merge "Fixes for CMake finding FORTRAN library names...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Berk Hess
Merge "Remove segv in xpm2ps, fixes #611" into release...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Berk Hess
fixed grompp issue with decoupling and virtual sites
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Mark Abraham
Fix pdb2gmx -debug and .hdb files
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Mark Abraham
Fix for CMake finding LAPACK
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Mark Abraham
Added ACE and CT3 to CHARMM27 aminoacids.rtp
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Mark Abraham
Fixed charge groups of CHARMM27 DNA/RNA terminal H
commit
|
commitdiff
|
tree
|
snapshot
2011-09-13
Mark Abraham
Fixes for CMake finding FORTRAN library names on POWER6
commit
|
commitdiff
|
tree
|
snapshot
2011-09-09
Rossen Apostolov
Added support for custom external BLAS/LAPACK libraries.
commit
|
commitdiff
|
tree
|
snapshot
2011-09-06
Mark Abraham
Fix bug with large ints without MPI_IN_PLACE
commit
|
commitdiff
|
tree
|
snapshot
2011-09-05
Berk Hess
made allocation for LINCS with particle decomposition...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-05
Michael Shirts
Merge "fixed incorrect pV term in the energy file"...
commit
|
commitdiff
|
tree
|
snapshot
2011-09-01
Mark Abraham
Made grompp note about non-zero charge more useful
commit
|
commitdiff
|
tree
|
snapshot
2011-09-01
Mark Abraham
Re-implemented generating default protein index groups
commit
|
commitdiff
|
tree
|
snapshot
2011-09-01
Mark Abraham
Adjusted construction of default index groups
commit
|
commitdiff
|
tree
|
snapshot
2011-09-01
Mark Abraham
Fixed comment
commit
|
commitdiff
|
tree
|
snapshot
2011-08-31
Carsten Kutzner
Remove segv in xpm2ps, fixes #611
commit
|
commitdiff
|
tree
|
snapshot
2011-08-29
Berk Hess
fixed incorrect pV term in the energy file
commit
|
commitdiff
|
tree
|
snapshot
2011-08-25
Carsten Kutzner
Instead of a segv, mdrun now gives an error msg if...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Roland Schulz
Merge "Fixed g_disre dereferencing cr" into release...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Roland Schulz
Merge "Typo fix" into release-4-5-patches
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Roland Schulz
Merge "fixed operation on closed file structure in...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Roland Schulz
Merge "fixed possible infinite loop when reading atom...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Mark Abraham
Fixed g_disre dereferencing cr
commit
|
commitdiff
|
tree
|
snapshot
2011-08-23
Mark Abraham
Typo fix
commit
|
commitdiff
|
tree
|
snapshot
2011-08-22
Berk Hess
fixed operation on closed file structure in gmx_rmsdist...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-22
Berk Hess
fixed possible infinite loop when reading atom types...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-19
Mark Abraham
Explained terminal residues and AMBER in pdb2gmx -h
commit
|
commitdiff
|
tree
|
snapshot
2011-08-16
Mark Abraham
Made free energy perturbation work with CMAP
commit
|
commitdiff
|
tree
|
snapshot
2011-08-15
Berk Hess
fixed incorrect pointer assignment in g_protonate
commit
|
commitdiff
|
tree
|
snapshot
2011-08-12
Berk Hess
implemented full exclusion support for the charge-group...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-11
Roland Schulz
Merge "removed npmenodes mismatch warning in read_check...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-11
Berk Hess
Merge "Make sure that ftell works correctly for files...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-10
Roland Schulz
Make sure that ftell works correctly for files opened...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-10
Berk Hess
removed npmenodes mismatch warning in read_checkpoint...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-10
Berk Hess
removed fatal_error for prime number of nodes when...
commit
|
commitdiff
|
tree
|
snapshot
2011-08-03
Mark Abraham
Fixed output bug in demux.pl
commit
|
commitdiff
|
tree
|
snapshot
2011-08-02
Carsten Kutzner
Typo.
commit
|
commitdiff
|
tree
|
snapshot
2011-08-02
Berk Hess
made trjconv -novel work again, fixes #722
commit
|
commitdiff
|
tree
|
snapshot
2011-07-29
Carsten Kutzner
Fixed calculation of max and min number of PME-only...
commit
|
commitdiff
|
tree
|
snapshot
2011-07-22
Michael Shirts
number of degrees of freedom can be fractional -- in...
commit
|
commitdiff
|
tree
|
snapshot
2011-07-20
Justin A. Lemkul
Removed jargon and abbreviations from pdb2gmx.
commit
|
commitdiff
|
tree
|
snapshot
2011-07-20
David van der...
Merge branch 'release-4-5-patches' of git@git.gromacs...
commit
|
commitdiff
|
tree
|
snapshot
2011-07-20
David van der...
Added initialization of arrays after srenew call.
commit
|
commitdiff
|
tree
|
snapshot
2011-07-17
Mark Abraham
Streamlined small part of pdb2gmx
commit
|
commitdiff
|
tree
|
snapshot
next