BioD PNPI Git Repos - alexxy/gromacs.git/history

biod.pnpi.spb.ru / alexxy / gromacs.git / history

[alexxy/gromacs.git] / src / kernel / openmm_wrapper.cpp

2010-10-29	Szilard Pall	fixed the default for OpenMM plugin dir location (bug...	blob \| commitdiff \| raw
2010-09-01	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-09-01	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Rossen Apostolov	OpenMM now accepts cut-off method, since it's needed...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Sander Pronk	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Szilard Pall	Merge branch 'release-4-5-patches' of git://git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-31	Szilard	Removed leftover debug message from openmm_wrapper	blob \| commitdiff \| raw \| diff to current
2010-08-26	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-26	Rossen Apostolov	Modified the OpenMM wrapper interface to support the...	blob \| commitdiff \| raw \| diff to current
2010-08-25	Rossen Apostolov	Redefine the default boolean type to gmx_bool.	blob \| commitdiff \| raw \| diff to current
2010-08-23	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-23	Rossen Apostolov	Fixed a typo about non-existing macro in OpenMM	blob \| commitdiff \| raw \| diff to current
2010-08-21	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-19	Rossen Apostolov	Enable the Reference platform for OpenMM.	blob \| commitdiff \| raw \| diff to current
2010-08-18	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Rossen Apostolov	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Rossen Apostolov	Fixed the execution order in OpenMM so that the generat...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-16	Rossen Apostolov	Added support for improper dihedrals needed for CHARMM...	blob \| commitdiff \| raw \| diff to current
2010-08-12	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-12	Rossen Apostolov	OpenMM: added support for AmberFF proper/improper torsi...	blob \| commitdiff \| raw \| diff to current
2010-07-23	Rossen Apostolov	Adjust ewald_rtol when passing it to OpenMM.	blob \| commitdiff \| raw \| diff to current
2010-07-23	Berk Hess	added openmm wrapper RF parameter checks	blob \| commitdiff \| raw \| diff to current
2010-07-21	Rossen Apostolov	ewald_rtol adjustment for OpenMM.	blob \| commitdiff \| raw \| diff to current
2010-07-20	Rossen Apostolov	Disabled adjustment of ewald_rtol for OpenMM.	blob \| commitdiff \| raw \| diff to current
2010-07-20	Rossen Apostolov	Added support for OpenMM-2.0, and CUDA-3.1 is now required.	blob \| commitdiff \| raw \| diff to current
2010-06-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-18	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-06-17	Maarten Wolf	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Berk Hess	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Per Larsson	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Szilard Pall	fixed minor bug in openmm_wrapper.cpp	blob \| commitdiff \| raw \| diff to current
2010-06-11	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-10	Erik Marklund	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-10	Szilard Pall	fixed warnings in gmx_gpu_utils and openmm_wrapper	blob \| commitdiff \| raw \| diff to current
2010-06-09	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-06-07	Erik Marklund	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-07	Rossen Apostolov	Issue a warning about using hardcoded OBC scale factors...	blob \| commitdiff \| raw \| diff to current
2010-06-07	Rossen Apostolov	OpenMM interface: issue a warning when the specified...	blob \| commitdiff \| raw \| diff to current
2010-06-04	Erik Marklund	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-03	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-01	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-01	Szilard Pall	fixed OpenMM interaction type check	blob \| commitdiff \| raw \| diff to current
2010-05-30	Szilard Pall	OpenMM: added combination rule check, disabled restrain...	blob \| commitdiff \| raw \| diff to current
2010-05-28	Erik Marklund	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-26	Szilard Pall	Fixed some compiler warinigs, minor bugs and documentat...	blob \| commitdiff \| raw \| diff to current
2010-05-19	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-19	Teemu Murtola	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-19	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-19	Szilard Pall	fixed the PME tolerance "adjustment" for OpenMM	blob \| commitdiff \| raw \| diff to current
2010-05-16	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-16	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-14	Rossen Apostolov	The relative error for calculation of Ewald and PME...	blob \| commitdiff \| raw \| diff to current
2010-05-12	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Szilard Pall	Fix in openmm_wrapper which makes it work with MSVC.	blob \| commitdiff \| raw \| diff to current
2010-05-12	Rossen Apostolov	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Rossen Apostolov	Fix for Urey-Bradley potential in OpenMM	blob \| commitdiff \| raw \| diff to current
2010-05-12	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Szilard Pall	minor fixes in documentation + some debugging code...	blob \| commitdiff \| raw \| diff to current
2010-05-12	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-11	Erik Marklund	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-11	Rossen Apostolov	Added support for Urey-Bradley potentials to the openmm...	blob \| commitdiff \| raw \| diff to current
2010-05-11	Erik Marklund	Merge branch 'master' into hbond	blob \| commitdiff \| raw \| diff to current
2010-05-11	Erik Marklund	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-10	Szilard Pall	only issue openmm constrints warning if constrainsta...	blob \| commitdiff \| raw \| diff to current
2010-05-07	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-07	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-07	Szilard Pall	added gromacs file headers to the OpenMM-related files	blob \| commitdiff \| raw \| diff to current
2010-05-07	Szilard Pall	minor fixes, documentation and slight API change in...	blob \| commitdiff \| raw \| diff to current
2010-05-07	Berk Hess	Merge commit 'origin/2dpme'	blob \| commitdiff \| raw \| diff to current
2010-05-04	Rossen Apostolov	Fixed improper error message in openmm_wrapper.	blob \| commitdiff \| raw \| diff to current
2010-05-02	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-27	Berk Hess	resolved merge conflicts	blob \| commitdiff \| raw \| diff to current
2010-04-20	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-20	Szilard Pall	doxygen comments for the OpenMM part	blob \| commitdiff \| raw \| diff to current
2010-04-17	Peter Kasson	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-16	Szilard Pall	added documentation for the openmm_wrapper	blob \| commitdiff \| raw \| diff to current
2010-04-16	Szilard Pall	formatting fix of openmm wrapper - gromacsified the...	blob \| commitdiff \| raw \| diff to current
2010-04-04	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-01	Rossen Apostolov	Minor fixes of typos.	blob \| commitdiff \| raw \| diff to current
2010-03-31	Rossen Apostolov	Fixed a gmx_warning crash in openmm_wrapper.cpp	blob \| commitdiff \| raw \| diff to current
2010-03-27	Rossen Apostolov	OpenMM: "md" option is now accepted.	blob \| commitdiff \| raw \| diff to current
2010-03-24	Rossen Apostolov	Signal handling is now enabled for the openmm platform.	blob \| commitdiff \| raw \| diff to current
2010-03-12	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-11	Berk Hess	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-11	Rossen Apostolov	Various fixes.	blob \| commitdiff \| raw \| diff to current
2010-03-11	Rossen Apostolov	Small fixes in mdrun desc.; enable periodic molecules	blob \| commitdiff \| raw \| diff to current
2010-03-11	Szilard Pall	fixed a missing comma and a typo in openmm_wrapper	blob \| commitdiff \| raw \| diff to current
2010-03-11	Szilard Pall	Minor cleanup, some rearrangaments, and commenting.	blob \| commitdiff \| raw \| diff to current
2010-03-11	Szilard Pall	Renamed md_openmm into openmm_wrapper, and do_md_openmm...	blob \| commitdiff \| raw \| diff to current

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