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2021-09-29	Dmitry Morozov	Activate QMMM MDModule	commit \| commitdiff \| tree
2021-02-22	Joe Jordan	Hold unique_ptr for interaction_const in forcerec	commit \| commitdiff \| tree
2021-02-17	ejjordan	More const in edsam functions	commit \| commitdiff \| tree
2021-01-24	M. Eric Irrgang	Update Dockerfiles for Python subpackages.	commit \| commitdiff \| tree
2021-01-05	Christian Blau	Fix copyright year	commit \| commitdiff \| tree
2021-01-01	Michael Shirts	Expanded ensemble changes.	commit \| commitdiff \| tree
2020-12-10	Berk Hess	A check for perturbed listed pairs beyond rlist	commit \| commitdiff \| tree
2020-12-09	Pascal Merz	Fix dump of checkpoint files	commit \| commitdiff \| tree
2020-11-11	Paul Bauer	Second GROMACS 2021 beta release	commit \| commitdiff \| tree
2020-10-13	Christian Blau	Add missing header in shake to fix mac clang compilation	commit \| commitdiff \| tree
2020-10-07	Paul Bauer	Fix excessive hackblock warning output	commit \| commitdiff \| tree
2020-10-02	Christian Blau	Fix FEP lambda interpolation for reruns	commit \| commitdiff \| tree
2020-09-17	David van der Spoel	Add release notes	commit \| commitdiff \| tree
2020-09-15	Christian Blau	All coordinates in the density-guided-simulation group...	commit \| commitdiff \| tree
2020-09-07	Christian Blau	Implement affine coordinate transformation	commit \| commitdiff \| tree
2020-09-06	Pascal Merz	Modular simulator: Simplify velocity update dispatch	commit \| commitdiff \| tree
2020-08-18	M. Eric Irrgang	Allow more granularity for public interfaces in build...	commit \| commitdiff \| tree
2020-08-14	Pascal Merz	Introduce flexible ModularSimulatorAlgorithmBuilder...	commit \| commitdiff \| tree
2020-08-13	Christian Blau	Remove superfluous math utility functions	commit \| commitdiff \| tree
2020-08-07	Berk Hess	Add accumulation checks to ForeignLambdaTerms	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Improve modular simulator builders	commit \| commitdiff \| tree
2020-08-07	Pascal Merz	Separate ISimulator interface and data	commit \| commitdiff \| tree
2020-07-09	Pascal Merz	Divide default communicator from DD communicators	commit \| commitdiff \| tree
2020-07-08	Kevin Boyd	Use signed arithmetic in enumeration helper	commit \| commitdiff \| tree
2020-07-08	Kevin Boyd	Enforce unsigned type in flags.	commit \| commitdiff \| tree
2020-07-07	Artem Zhmurov	Make cl_nbparam into a struct	commit \| commitdiff \| tree
2020-07-06	Berk Hess	Move foreign potential energy accumulation	commit \| commitdiff \| tree
2020-07-06	Roland Schulz	Modernize STL usage	commit \| commitdiff \| tree
2020-07-06	Kevin Boyd	Avoid overflow in RNG	commit \| commitdiff \| tree
2020-07-03	Kevin Boyd	Fix segfault in gmx genrestr.	commit \| commitdiff \| tree
2020-07-01	Christian Blau	Updated the change management documentation	commit \| commitdiff \| tree
2020-06-22	Berk Hess	Move soft-core parameters to interaction_const_t	commit \| commitdiff \| tree
2020-06-18	Paul Bauer	Fix missing #include <string>	commit \| commitdiff \| tree
2020-06-12	Paul Bauer	Fix false initialization values in gmx hbond	commit \| commitdiff \| tree
2020-06-09	Paul Bauer	Extract COM handling from trjconv	commit \| commitdiff \| tree
2020-03-20	Berk Hess	Rename class Grid to BiasGrid in AWH module	commit \| commitdiff \| tree
2020-03-20	Artem Zhmurov	Small fixes to the DeviceStream	commit \| commitdiff \| tree
2020-03-19	Artem Zhmurov	Store DeviceInformation inside the DeviceContext class	commit \| commitdiff \| tree
2020-03-17	Berk Hess	Convert t_graph to C++	commit \| commitdiff \| tree
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt4	commit \| commitdiff \| tree
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt3	commit \| commitdiff \| tree
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt2	commit \| commitdiff \| tree
2020-03-16	Christian Blau	Remove dysfunctional QMMM interface pt1	commit \| commitdiff \| tree
2020-03-11	Artem Zhmurov	Take over management of OpenCL context from PME and...	commit \| commitdiff \| tree
2020-03-11	Berk Hess	Add tests for graph	commit \| commitdiff \| tree
2020-03-09	Artem Zhmurov	Make DeviceContext into a proper class	commit \| commitdiff \| tree
2020-03-05	Christian Blau	Add function calls to MdModules to sign up for notifications	commit \| commitdiff \| tree
2020-03-05	Christian Blau	Split off implementation details of MdModuleNotification	commit \| commitdiff \| tree
2020-03-04	Artem Zhmurov	Do not count PME only rank when initializing NBNXM	commit \| commitdiff \| tree
2020-02-25	Christian Blau	Document density-fit cross-correlation in .mdp options	commit \| commitdiff \| tree
2020-02-23	Mark Abraham	Removed unused PME gather functionality	commit \| commitdiff \| tree
2020-02-18	Mark Abraham	Added more docs and tests to EnumerationArray	commit \| commitdiff \| tree
2020-02-18	Christian Blau	Split MdModuleNotifications into topics	commit \| commitdiff \| tree
2020-02-13	Pascal Merz	Fix checkNumberOfBondedInteractions bug	commit \| commitdiff \| tree
2020-01-31	Paul Bauer	Start using MDLogger in gmxpreprocess	commit \| commitdiff \| tree
2020-01-20	Artem Zhmurov	Rename LincsCuda into LincsGpu	commit \| commitdiff \| tree
2020-01-20	Artem Zhmurov	Rename LeapFrogCuda to LeapFrogGpu	commit \| commitdiff \| tree
2020-01-20	Berk Hess	Use std::vector in shellfc	commit \| commitdiff \| tree
2020-01-13	Artem Zhmurov	Report if update is running on the GPU or on the CPU	commit \| commitdiff \| tree
2020-01-10	Paul Bauer	Fix compiler warnings on windows	commit \| commitdiff \| tree
2019-12-17	Paul Bauer	Fix formatting error	commit \| commitdiff \| tree
2019-12-16	Paul Bauer	Fix torsion angle calculation	commit \| commitdiff \| tree
2019-12-12	Berk Hess	Add class ListOfLists	commit \| commitdiff \| tree
2019-12-12	Christian Blau	Densityfitting - enforce similarity increase with adaptive...	commit \| commitdiff \| tree
2019-12-02	Christian Blau	Relax test tolerance for cross correlation measure...	commit \| commitdiff \| tree
2019-11-07	Christian Blau	Stochastic dynamics - document that nsttcouple is ignored	commit \| commitdiff \| tree
2019-10-22	Christian Blau	Fix nst in density-fitting module	commit \| commitdiff \| tree
2019-10-18	Christian Blau	Basic refactoring genion and adding test	commit \| commitdiff \| tree
2019-10-18	Christian Blau	Adaptive force scaling for densityfitting	commit \| commitdiff \| tree
2019-09-22	Christian Blau	Add cross-correlation as density simlarity measure	commit \| commitdiff \| tree
2019-09-13	Paul Bauer	Fix nightly failures	commit \| commitdiff \| tree
2019-09-13	Christoph Junghans	cmake: add option to install legacy headers	commit \| commitdiff \| tree
2019-09-11	Christian Blau	Add comments to grompp generated .mdp output for densityfitting	commit \| commitdiff \| tree
2019-09-11	Christian Blau	End to end test for density fitting	commit \| commitdiff \| tree
2019-09-11	Christian Blau	Densityfitting write int64_t indices instead of gmx...	commit \| commitdiff \| tree
2019-09-10	Christian Blau	Use the current mass instead of massA in density fitting...	commit \| commitdiff \| tree
2019-09-10	Christian Blau	Account for reference density origin shift in pbc correction	commit \| commitdiff \| tree
2019-09-09	Christian Blau	Add option to normalize densities prior to density...	commit \| commitdiff \| tree
2019-09-06	Christian Blau	Periodic boundary correction for density fitting	commit \| commitdiff \| tree
2019-09-04	Christian Blau	Fix double overload in LocalAtomSet code when gmx:...	commit \| commitdiff \| tree
2019-08-25	Christian Blau	Index groups for MdModules from grompp	commit \| commitdiff \| tree
2019-08-15	Christian Blau	Move densityfitting options and output into seperate...	commit \| commitdiff \| tree
2019-08-15	Berk Hess	Template bonded interactions on kernel flavor	commit \| commitdiff \| tree
2019-08-13	Artem Zhmurov	Make use of reference data in integrator tests	commit \| commitdiff \| tree
2019-08-13	Artem Zhmurov	Make use of reference data in SETTLE tests	commit \| commitdiff \| tree
2019-08-09	Paul Bauer	Add conversion from legacy to modern matrix type	commit \| commitdiff \| tree
2019-08-08	Christian Blau	Provide callbacks/notifications for MDModules	commit \| commitdiff \| tree
2019-08-06	Artem Zhmurov	Remove PImpl scaffolding from CUDA version of Leap...	commit \| commitdiff \| tree
2019-08-06	Berk Hess	Add ForceWithShiftForces class	commit \| commitdiff \| tree
2019-08-06	Berk Hess	Fix latex formula in reference manual	commit \| commitdiff \| tree
2019-08-06	M. Eric Irrgang	Resolve a compiler warning for the gmxapi Python package.	commit \| commitdiff \| tree
2019-08-05	Mark Abraham	Add quote	commit \| commitdiff \| tree
2019-08-05	Berk Hess	Make box const in do_force()	commit \| commitdiff \| tree
2019-08-05	Paul Bauer	Add replacements for pbc enumerations	commit \| commitdiff \| tree
2019-08-05	Paul Bauer	Add free function to convert matrix type	commit \| commitdiff \| tree
2019-07-25	Kevin Boyd	Add transpose operation to Matrix3x3	commit \| commitdiff \| tree
2019-07-24	Christian Blau	Fix HTML source documenation error caused by GaussTransform3D	commit \| commitdiff \| tree
2019-07-24	M. Eric Irrgang	Begin new sample_restraint development.	commit \| commitdiff \| tree
2019-07-18	M. Eric Irrgang	Improve some documentation formatting and spelling.	commit \| commitdiff \| tree
2019-07-18	M. Eric Irrgang	Remove extraneous file.	commit \| commitdiff \| tree
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