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
2014-06-19
Roland Schulz
Fix ref error in constraint pull code
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-18
Berk Hess
Fixed sign error in posres dvdl
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Erik Lindahl
Disabled replica exchange when T not in order
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Berk Hess
Updated mdrun -npme documentation
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
commit
|
commitdiff
|
tree
|
snapshot
2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
commit
|
commitdiff
|
tree
|
snapshot
2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
commit
|
commitdiff
|
tree
|
snapshot
2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Berk Hess
Changed appending file name error message
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
David van der...
Fix memory-usage error in g_chi
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Erik Lindahl
Force g_bond to use structure file
commit
|
commitdiff
|
tree
|
snapshot
2014-06-13
Berk Hess
Made shells work with the Verlet scheme
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Added dummy mass for charmm TYR aromatic vsites
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Berk Hess
Fixed perturbed wall interactions
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
commit
|
commitdiff
|
tree
|
snapshot
2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Rossen Apostolov
Mapped HIS1 to HSD in charmm27.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Berk Hess
Made repl_ex time step more readable
commit
|
commitdiff
|
tree
|
snapshot
2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
commit
|
commitdiff
|
tree
|
snapshot
2014-06-10
Rossen Apostolov
Print in higher precision repl_ex timestep.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-09
Rossen Apostolov
Fixed typo in description of conversion factors.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
commit
|
commitdiff
|
tree
|
snapshot
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
commit
|
commitdiff
|
tree
|
snapshot
2014-06-04
Rossen Apostolov
Updated C-/N-terminal partial charges in Amber03.ff.
commit
|
commitdiff
|
tree
|
snapshot
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
commit
|
commitdiff
|
tree
|
snapshot
2014-05-22
Roland Schulz
Fix memory issue in solvate
commit
|
commitdiff
|
tree
|
snapshot
2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
commit
|
commitdiff
|
tree
|
snapshot
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
commit
|
commitdiff
|
tree
|
snapshot
2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
commit
|
commitdiff
|
tree
|
snapshot
2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
commit
|
commitdiff
|
tree
|
snapshot
2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
commit
|
commitdiff
|
tree
|
snapshot
2014-05-16
David van der...
Fixes a complicated bug in g_anaeig.
commit
|
commitdiff
|
tree
|
snapshot
2014-05-13
Mark Abraham
Prohibit AVX_256 with buggy gcc 4.6.1
commit
|
commitdiff
|
tree
|
snapshot
2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
commit
|
commitdiff
|
tree
|
snapshot
2014-05-05
Pino Toscano
cmake: enable shared libraries by default on Hurd
commit
|
commitdiff
|
tree
|
snapshot
2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
commit
|
commitdiff
|
tree
|
snapshot
2014-04-22
Roland Schulz
Fix memory error in asc format IO
commit
|
commitdiff
|
tree
|
snapshot
2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
commit
|
commitdiff
|
tree
|
snapshot
2014-04-09
Carlo Camilloni
Fixed g_rmsdist NOE calculation
commit
|
commitdiff
|
tree
|
snapshot
2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
commit
|
commitdiff
|
tree
|
snapshot
2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
commit
|
commitdiff
|
tree
|
snapshot
2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
commit
|
commitdiff
|
tree
|
snapshot
2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
commit
|
commitdiff
|
tree
|
snapshot
2014-03-17
Mark Abraham
House-keeping for MTTK
commit
|
commitdiff
|
tree
|
snapshot
2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
commit
|
commitdiff
|
tree
|
snapshot
2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
commit
|
commitdiff
|
tree
|
snapshot
2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
commit
|
commitdiff
|
tree
|
snapshot
2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
commit
|
commitdiff
|
tree
|
snapshot
2014-02-28
Szilard Pall
Improved CUDA non-bonded kernel performance
commit
|
commitdiff
|
tree
|
snapshot
2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
commit
|
commitdiff
|
tree
|
snapshot
2014-02-21
Szilard Pall
portability aspects in install guide + minor tweaks
commit
|
commitdiff
|
tree
|
snapshot
2014-02-21
Mark Abraham
Reinstate shell code with DD
commit
|
commitdiff
|
tree
|
snapshot
2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
commit
|
commitdiff
|
tree
|
snapshot
2014-02-20
Roland Schulz
Fix aligned store to unaligned memory
commit
|
commitdiff
|
tree
|
snapshot
2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
commit
|
commitdiff
|
tree
|
snapshot
2014-02-11
Jan Henning...
Added safety check for fitting group in anaeig.
commit
|
commitdiff
|
tree
|
snapshot
2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
commit
|
commitdiff
|
tree
|
snapshot
2014-02-03
Christoph Junghans
cmake eats slashes
commit
|
commitdiff
|
tree
|
snapshot
2014-01-29
Mark Abraham
Keep clang Address Sanitizer happy
commit
|
commitdiff
|
tree
|
snapshot
2014-01-28
Christoph Junghans
cmake: added FFTW_URL to allow easy offline build
commit
|
commitdiff
|
tree
|
snapshot
2014-01-28
Mark Abraham
Remove unused fplog
commit
|
commitdiff
|
tree
|
snapshot
2014-01-28
Mark Abraham
Unify logic for timing counts
commit
|
commitdiff
|
tree
|
snapshot
2014-01-28
Szilárd Páll
clarified OpenMP-related things in mdrun help/man
commit
|
commitdiff
|
tree
|
snapshot
2014-01-09
David van der...
Fixed precision in thermal expansion coefficient calc.
commit
|
commitdiff
|
tree
|
snapshot
2014-01-08
Peter Kasson
Checkpointing fix for Native Client
commit
|
commitdiff
|
tree
|
snapshot
2013-12-29
Peter Kasson
Patch for Native Client builds.
commit
|
commitdiff
|
tree
|
snapshot
2013-12-29
Christoph Junghans
cmake: make GMX_BUILD_OWN_FFTW work without fortran...
commit
|
commitdiff
|
tree
|
snapshot
2013-12-26
Carsten Kutzner
Pass on default value of radstep in make_edi
commit
|
commitdiff
|
tree
|
snapshot
2013-12-25
Carsten Kutzner
Essential dynamics: move bNeedDoEdsam evaluation to...
commit
|
commitdiff
|
tree
|
snapshot
2013-12-23
Carsten Kutzner
Fixed essential dynamics (ED) continuation from .cpt...
commit
|
commitdiff
|
tree
|
snapshot
2013-12-23
David van der...
Fixed compilation issue due to gcc4.8
commit
|
commitdiff
|
tree
|
snapshot
2013-12-19
Mark Abraham
Fix non-critical typo in #ifdef GMX_OMPEN_MP
commit
|
commitdiff
|
tree
|
snapshot
2013-12-02
Mark Abraham
Version bump after 4.6.5 release
commit
|
commitdiff
|
tree
|
snapshot
2013-12-02
Mark Abraham
Version bumps before release
commit
|
commitdiff
|
tree
|
snapshot
2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
commit
|
commitdiff
|
tree
|
snapshot
2013-11-19
Szilárd Páll
Fix DD load balancing bug with GPU sharing
commit
|
commitdiff
|
tree
|
snapshot
2013-11-19
Mark Abraham
Fix incorrect variable name in documentation
commit
|
commitdiff
|
tree
|
snapshot
2013-11-15
Berk Hess
corrected potential nbnxn SIMD memory issue
commit
|
commitdiff
|
tree
|
snapshot
2013-11-13
Mark Abraham
Bump version after 4.6.4 release
commit
|
commitdiff
|
tree
|
snapshot
2013-11-13
Mark Abraham
Fix minor things before release
commit
|
commitdiff
|
tree
|
snapshot
2013-11-13
Szilard Pall
Clarified GPU selection output and mdrun help
commit
|
commitdiff
|
tree
|
snapshot
2013-11-12
Roland Schulz
Added rotation to the tests run by ctest
commit
|
commitdiff
|
tree
|
snapshot
2013-11-08
Berk Hess
fix nbnxn atom sorting with distant bondeds
commit
|
commitdiff
|
tree
|
snapshot
2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
commit
|
commitdiff
|
tree
|
snapshot
2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
commit
|
commitdiff
|
tree
|
snapshot
2013-11-05
Berk Hess
GPU detection is done once per physical node
commit
|
commitdiff
|
tree
|
snapshot
2013-11-05
Berk Hess
removed (harmless) left-over in nbnxn SIMD kernels
commit
|
commitdiff
|
tree
|
snapshot
2013-10-31
Berk Hess
reorganized GPU detection and selection
commit
|
commitdiff
|
tree
|
snapshot
2013-10-31
Mark Abraham
Rename GMX_IS_* to GMX_TARGET_*
commit
|
commitdiff
|
tree
|
snapshot
2013-10-29
Berk Hess
corrected volume with serial NPT replica exchange
commit
|
commitdiff
|
tree
|
snapshot
2013-10-28
Berk Hess
improved the nbnxn buffer size estimate with GPUs
commit
|
commitdiff
|
tree
|
snapshot
2013-10-26
Roland Schulz
Fix NBNxN SIMD reference kernels
commit
|
commitdiff
|
tree
|
snapshot
2013-10-22
Berk Hess
fixed recent bug with CUDA texture objects
commit
|
commitdiff
|
tree
|
snapshot
2013-10-22
Berk Hess
fixed OpenMP threads being pinned to the same cores
commit
|
commitdiff
|
tree
|
snapshot
2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
commit
|
commitdiff
|
tree
|
snapshot
2013-10-18
Mark Abraham
Call atomics from TestAtomic.c
commit
|
commitdiff
|
tree
|
snapshot
next