biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅ next
Removed the unnecessary hacks from some boolean statements.
2010-08-26
Rossen Apostolov
Removed the unnecessary hacks from some boolean statements.
commit
|
commitdiff
|
tree
2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
commit
|
commitdiff
|
tree
2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
2010-08-23
Rossen Apostolov
Fixed a typo about non-existing macro in OpenMM
commit
|
commitdiff
|
tree
2010-08-19
Rossen Apostolov
Enable the Reference platform for OpenMM.
commit
|
commitdiff
|
tree
2010-08-18
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
2010-08-18
Rossen Apostolov
Fixed the execution order in OpenMM so that the generated...
commit
|
commitdiff
|
tree
2010-08-18
Rossen Apostolov
Preserve the .pl extentions to scripts.
commit
|
commitdiff
|
tree
2010-08-16
Rossen Apostolov
Removed the nb_kernel4xx_intel_syntax.c entries from...
commit
|
commitdiff
|
tree
2010-08-16
Rossen Apostolov
Added support for improper dihedrals needed for CHARMM...
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
OpenMM: added support for AmberFF proper/improper torsion...
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
Fixed a reverted version string in configure.ac
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
Warnings about using broken MPI implementations.
commit
|
commitdiff
|
tree
2010-08-12
Rossen Apostolov
Updated the CMake scripts for finding CUDA, LibXml2...
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
Fixed broken linking with single precision fftw3 in...
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
Added a new file INSTALL.cmake with installation instructio...
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
CMake builds now install GMXRC* files.
commit
|
commitdiff
|
tree
2010-08-11
Rossen Apostolov
Fix for CMake builds so that they don't fail even when...
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apostolov
Bumped version to 4.5-beta3
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apostolov
Fixed a typo in src/tools/CMakeLists.txt.
commit
|
commitdiff
|
tree
2010-08-10
Rossen Apostolov
Added missing NULL in chainsep enum in pdb2gmx.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostolov
Fix share/html/online/mdp_opt.html.
commit
|
commitdiff
|
tree
2010-08-04
Rossen Apostolov
Fixed configure.ac typo regrading qmmm-orca.
commit
|
commitdiff
|
tree
2010-08-02
Rossen Apostolov
New beta release.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added *.pc.cmakein files for distribution
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Removed OpenMM interface from autoconf, use CMake instead...
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Fixed a typo in previous Makefile.am commit
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added for distribution some extra files needed by CMake.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Fixed typos in previous commit.
commit
|
commitdiff
|
tree
2010-07-29
Rossen Apostolov
Added missing assembly files in nonbonded/nb_kernel_x86_64_s...
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
More make distcheck fixes.
commit
|
commitdiff
|
tree
2010-07-26
Rossen Apostolov
make distcheck fixes
commit
|
commitdiff
|
tree
2010-07-23
Rossen Apostolov
Adjust ewald_rtol when passing it to OpenMM.
commit
|
commitdiff
|
tree
2010-07-21
Rossen Apostolov
ewald_rtol adjustment for OpenMM.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Added SHARED_VERSION_INFO to libgmxpreprocess.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Moved the X11 automake dependency flag inside ngmx.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Disabled adjustment of ewald_rtol for OpenMM.
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
By default GMX_ACCELERATION is now "auto".
commit
|
commitdiff
|
tree
2010-07-20
Rossen Apostolov
Added support for OpenMM-2.0, and CUDA-3.1 is now required.
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostolov
Disable by default ia64 assembly loops. Those will...
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
commit
|
commitdiff
|
tree
2010-07-02
Rossen Apostolov
Disable AllvsAll kernels for very small systems (<...
commit
|
commitdiff
|
tree
2010-06-24
Rossen Apostolov
Initial CTest support
commit
|
commitdiff
|
tree
2010-06-23
Rossen Apostolov
Increased SHARED_VERSION_INFO to 6:0:0 (closing bug...
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Small cleanup of the openmm section in mdrun.c
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
commit
|
commitdiff
|
tree
2010-06-16
Rossen Apostolov
Fixed the command line options for GPU binaries.
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
commit
|
commitdiff
|
tree
2010-06-08
Rossen Apostolov
Added missing C-terminal oxygens OC1 and OC2 to the...
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
Issue a warning about using hardcoded OBC scale factors...
commit
|
commitdiff
|
tree
2010-06-07
Rossen Apostolov
OpenMM interface: issue a warning when the specified...
commit
|
commitdiff
|
tree
2010-05-14
Rossen Apostolov
The relative error for calculation of Ewald and PME...
commit
|
commitdiff
|
tree
2010-05-12
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
commit
|
commitdiff
|
tree
2010-05-12
Rossen Apostolov
Fix for Urey-Bradley potential in OpenMM
commit
|
commitdiff
|
tree
2010-05-11
Rossen Apostolov
Added support for Urey-Bradley potentials to the openmm...
commit
|
commitdiff
|
tree
2010-05-04
Rossen Apostolov
Fixed improper error message in openmm_wrapper.
commit
|
commitdiff
|
tree
2010-04-01
Rossen Apostolov
Minor fixes of typos.
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apostolov
Fixed a gmx_warning crash in openmm_wrapper.cpp
commit
|
commitdiff
|
tree
2010-03-31
Rossen Apostolov
Fixed src/contrib/options.c to use the new parse_common_args...
commit
|
commitdiff
|
tree
2010-03-27
Rossen Apostolov
OpenMM: "md" option is now accepted.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apostolov
Allowing also CUDA versions later than 2.3.
commit
|
commitdiff
|
tree
2010-03-24
Rossen Apostolov
Signal handling is now enabled for the openmm platform.
commit
|
commitdiff
|
tree
2010-03-17
Rossen Apostolov
openmm: some cleanup in md_openmm.c and mdrun.c
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apostolov
Enabled checkpoints in OpenMM.
commit
|
commitdiff
|
tree
2010-03-12
Rossen Apostolov
Automatically disable threads for OpenMM builds.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Various fixes.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Small fixes in mdrun desc.; enable periodic molecules
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Enalbed -maxh option for usage with OpenMM binaries
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Cleaned up do_md_openmm.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Reworked the integrator and thermostat options.
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Fixed the wrong output time frames
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
do_md_opennmm.h (aka patched) now works but the time...
commit
|
commitdiff
|
tree
2010-03-11
Rossen Apostolov
Initial porting, do_md_openmm_nopatch.h is used.
commit
|
commitdiff
|
tree
2009-10-02
Rossen Apostolov
Users are now refered to the new website in case of...
commit
|
commitdiff
|
tree
2009-08-17
Rossen Apostolov
Fixed incorrect scaling of forces in reciprocal space...
commit
|
commitdiff
|
tree