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Added support for submission to cdash servers.
2011-11-25
Rossen Apostolov
Added support for submission to cdash servers.
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2011-09-21
Rossen Apostolov
Updated version: now 4.6
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2011-09-20
Rossen Apostolov
New release: 4.5.5
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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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2011-09-09
Rossen Apostolov
Added support for custom external BLAS/LAPACK libraries.
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2011-05-18
Rossen Apostolov
Fixed g_tcaf citation in html docs
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2011-03-21
Rossen Apostolov
New maintenance release: 4.5.4
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2011-03-21
Rossen Apostolov
Fixed more real/double issues in gmx_density
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2011-03-21
Rossen Apostolov
Removed duplicated EXTRA_DIST entry in src/tools/Makefiles.am
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2011-03-21
Rossen Apostolov
Added back Template.mak.
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2011-03-21
Rossen Apostolov
Removed some template files from installation.
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2011-03-14
Rossen Apostolov
g_options source files are now properly packaged
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2010-11-09
Rossen Apostolov
New maintanance release: 4.5.3
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2010-11-08
Rossen Apostolov
Reverting back GMX_DLOPEN to default ON
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2010-11-08
Rossen Apostolov
Disable GMX_DLOPEN by default.
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2010-11-08
Rossen Apostolov
Added support for Altivec kernels on POWERPC.
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2010-10-30
Rossen Apostolov
Added back the "-dev" suffixes to the version strings.
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2010-10-30
Rossen Apostolov
New bugfix release: 4.5.2
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2010-10-30
Rossen Apostolov
For MPI builds, CMake will first try to compile a sample...
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2010-10-29
Rossen Apostolov
added g_kinetics to the CMake build scripts
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2010-09-25
Rossen Apostolov
Reverted changes to md_openmm.c, get rid of 'nan' in...
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2010-09-25
Rossen Apostolov
mdrun-gpu now doesn't output individual energy term...
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2010-09-21
Rossen Apostolov
Fixed missing installation of the openmm_api_wrapper...
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2010-09-20
Rossen Apostolov
Added do_multiprot in src/contrib, thanks to Ran Friedman
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2010-09-13
Rossen Apostolov
Added dependencies for openmm_api_wrapper
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2010-09-13
Rossen Apostolov
Added library dependency for gmx_gpu_utils
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2010-09-06
Rossen Apostolov
Added a note that running in double precision is slower.
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2010-09-06
Rossen Apostolov
A lot of CMake options are now marked as advanced since...
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2010-09-02
Rossen Apostolov
Another missing CMake file.
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2010-09-02
Rossen Apostolov
Updated the version numbers to 4.5.1.
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2010-09-02
Rossen Apostolov
Added for distribution missing CMake specific files.
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2010-09-01
Rossen Apostolov
New release: 4.5 (final). Yay!!!
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2010-09-01
Rossen Apostolov
Added g_rmsdist and g_rotmat to the CMake build system
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2010-09-01
Rossen Apostolov
Small update of the GPU related documentation.
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2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-09-01
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-31
Rossen Apostolov
OpenMM now accepts cut-off method, since it's needed...
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2010-08-27
Rossen Apostolov
New release 4.5-beta4
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2010-08-26
Rossen Apostolov
Modified the OpenMM wrapper interface to support the...
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2010-08-26
Rossen Apostolov
Added the g_pme_error tool from Florian Dommert. Thanks!
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2010-08-26
Rossen Apostolov
Fixed hardcoded OpenMM library name.
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2010-08-26
Rossen Apostolov
Removed the unnecessary hacks from some boolean statements.
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-23
Rossen Apostolov
Fixed a typo about non-existing macro in OpenMM
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2010-08-19
Rossen Apostolov
Enable the Reference platform for OpenMM.
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2010-08-18
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Rossen Apostolov
Fixed the execution order in OpenMM so that the generated...
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2010-08-18
Rossen Apostolov
Preserve the .pl extentions to scripts.
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2010-08-16
Rossen Apostolov
Removed the nb_kernel4xx_intel_syntax.c entries from...
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2010-08-16
Rossen Apostolov
Added support for improper dihedrals needed for CHARMM...
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2010-08-12
Rossen Apostolov
OpenMM: added support for AmberFF proper/improper torsion...
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2010-08-12
Rossen Apostolov
Fixed a reverted version string in configure.ac
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2010-08-12
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-12
Rossen Apostolov
Warnings about using broken MPI implementations.
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2010-08-12
Rossen Apostolov
Updated the CMake scripts for finding CUDA, LibXml2...
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2010-08-11
Rossen Apostolov
Fixed broken linking with single precision fftw3 in...
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2010-08-11
Rossen Apostolov
Added a new file INSTALL.cmake with installation instructio...
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2010-08-11
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-11
Rossen Apostolov
CMake builds now install GMXRC* files.
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2010-08-11
Rossen Apostolov
Fix for CMake builds so that they don't fail even when...
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2010-08-10
Rossen Apostolov
Bumped version to 4.5-beta3
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2010-08-10
Rossen Apostolov
Fixed a typo in src/tools/CMakeLists.txt.
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2010-08-10
Rossen Apostolov
Added missing NULL in chainsep enum in pdb2gmx.
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2010-08-04
Rossen Apostolov
Fix share/html/online/mdp_opt.html.
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2010-08-04
Rossen Apostolov
Fixed configure.ac typo regrading qmmm-orca.
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2010-08-02
Rossen Apostolov
New beta release.
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2010-07-29
Rossen Apostolov
Added *.pc.cmakein files for distribution
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2010-07-29
Rossen Apostolov
Removed OpenMM interface from autoconf, use CMake instead...
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2010-07-29
Rossen Apostolov
Fixed a typo in previous Makefile.am commit
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2010-07-29
Rossen Apostolov
Added for distribution some extra files needed by CMake.
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2010-07-29
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-29
Rossen Apostolov
Fixed typos in previous commit.
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2010-07-29
Rossen Apostolov
Added missing assembly files in nonbonded/nb_kernel_x86_64_s...
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2010-07-26
Rossen Apostolov
More make distcheck fixes.
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2010-07-26
Rossen Apostolov
make distcheck fixes
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2010-07-23
Rossen Apostolov
Adjust ewald_rtol when passing it to OpenMM.
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2010-07-21
Rossen Apostolov
ewald_rtol adjustment for OpenMM.
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2010-07-20
Rossen Apostolov
Added SHARED_VERSION_INFO to libgmxpreprocess.
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2010-07-20
Rossen Apostolov
Moved the X11 automake dependency flag inside ngmx.
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2010-07-20
Rossen Apostolov
Disabled adjustment of ewald_rtol for OpenMM.
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2010-07-20
Rossen Apostolov
By default GMX_ACCELERATION is now "auto".
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2010-07-20
Rossen Apostolov
Added support for OpenMM-2.0, and CUDA-3.1 is now required.
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2010-07-02
Rossen Apostolov
Disable by default ia64 assembly loops. Those will...
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2010-07-02
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
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2010-07-02
Rossen Apostolov
Disable AllvsAll kernels for very small systems (<...
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2010-06-24
Rossen Apostolov
Initial CTest support
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2010-06-23
Rossen Apostolov
Increased SHARED_VERSION_INFO to 6:0:0 (closing bug...
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2010-06-16
Rossen Apostolov
Small cleanup of the openmm section in mdrun.c
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2010-06-16
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-16
Rossen Apostolov
Fixed the command line options for GPU binaries.
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2010-06-08
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
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2010-06-08
Rossen Apostolov
Added missing C-terminal oxygens OC1 and OC2 to the...
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2010-06-07
Rossen Apostolov
Issue a warning about using hardcoded OBC scale factors...
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2010-06-07
Rossen Apostolov
OpenMM interface: issue a warning when the specified...
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2010-05-14
Rossen Apostolov
The relative error for calculation of Ewald and PME...
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2010-05-12
Rossen Apostolov
Merge branch 'master' of git.gromacs.org:gromacs
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2010-05-12
Rossen Apostolov
Fix for Urey-Bradley potential in OpenMM
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