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Another missing CMake file.
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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2010-05-11
Rossen Apostolov
Added support for Urey-Bradley potentials to the openmm...
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2010-05-04
Rossen Apostolov
Fixed improper error message in openmm_wrapper.
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2010-04-01
Rossen Apostolov
Minor fixes of typos.
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2010-03-31
Rossen Apostolov
Fixed a gmx_warning crash in openmm_wrapper.cpp
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2010-03-31
Rossen Apostolov
Fixed src/contrib/options.c to use the new parse_common_args...
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2010-03-27
Rossen Apostolov
OpenMM: "md" option is now accepted.
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2010-03-24
Rossen Apostolov
Allowing also CUDA versions later than 2.3.
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2010-03-24
Rossen Apostolov
Signal handling is now enabled for the openmm platform.
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2010-03-17
Rossen Apostolov
openmm: some cleanup in md_openmm.c and mdrun.c
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2010-03-12
Rossen Apostolov
Enabled checkpoints in OpenMM.
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2010-03-12
Rossen Apostolov
Automatically disable threads for OpenMM builds.
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2010-03-11
Rossen Apostolov
Various fixes.
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2010-03-11
Rossen Apostolov
Small fixes in mdrun desc.; enable periodic molecules
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2010-03-11
Szilard Pall
OpenMM build not dependent on fftw anymore
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2010-03-11
Szilard Pall
fixed mdrun verbosity with OpenMM build
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2010-03-11
Szilard Pall
fixed a missing comma and a typo in openmm_wrapper
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2010-03-11
Rossen Apostolov
Enalbed -maxh option for usage with OpenMM binaries
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2010-03-11
Rossen Apostolov
Cleaned up do_md_openmm.
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2010-03-11
Szilard Pall
Delete src/kernel/do_md_openmm_nopatch.h, it's not...
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2010-03-11
Szilard Pall
Minor cleanup, some rearrangaments, and commenting.
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2010-03-11
Szilard Pall
Reverted stupid change in CMaleLists.txt
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2010-03-11
Szilard Pall
Renamed md_openmm into openmm_wrapper, and do_md_openmm...
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2010-03-11
Rossen Apostolov
Reworked the integrator and thermostat options.
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2010-03-11
Rossen Apostolov
Fixed the wrong output time frames
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2010-03-11
Rossen Apostolov
do_md_opennmm.h (aka patched) now works but the time...
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2010-03-11
Rossen Apostolov
Initial porting, do_md_openmm_nopatch.h is used.
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2009-10-02
Rossen Apostolov
Users are now refered to the new website in case of...
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2009-08-17
Rossen Apostolov
Fixed incorrect scaling of forces in reciprocal space...
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