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

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2021-10-05	Sebastian Kehl	Clang-format.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	More sc-gapsys templates plus fix unused warnigs.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix typo introduced during rebase.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Template sc-gapsys functions on computeForces.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Uncapitalize sc-gapsys parameters in input.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Update documentation with changed sc-gapsys parameter...	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Rename sc-sigma-LJ-gapsys to sc-gapsys-sigma-LJ.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Rename sc-scale-X-gapsys to sc-gapsys-scale-X.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Guard for epsfac equals zero in sc-gapsys.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix webpage.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Add release notes.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix random fpe errors by proper initialization.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Clang-format.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix some more double literals.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Update user-guide and reference manual.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix port of gapsys-LJ to simd.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix range checks for new parameters.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix sign in 14-interactions with sc-gapsys.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Introduce explicit parameters for gapsys-sc.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Remove SoftcoreType::None.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Swap position of sc-function in readir.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Reverse order of conditions.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Fix use of literals.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Remove changes to the test cases.	commit \| commitdiff \| tree
2021-10-05	Sebastian Kehl	Add gapsys softcore function.	commit \| commitdiff \| tree
2021-09-30	Mark Abraham	Add hipSYCL support to GPU 3DFFT	commit \| commitdiff \| tree
2021-09-13	Magnus Lundborg	Calculate FEP (GPU) splines for all atoms.	commit \| commitdiff \| tree
2020-11-05	Magnus Lundborg	Set pbcatom_input in order to pass later checks	commit \| commitdiff \| tree
2020-10-08	Artem Zhmurov	Add Andrey Alekseenko to the list of authors	commit \| commitdiff \| tree
2020-09-17	Pascal Merz	Rename VRescaleThermostat to VelocityScalingTemperatureCoupling	commit \| commitdiff \| tree
2020-09-08	Christian Blau	Allow density-guided simulations to translate structure	commit \| commitdiff \| tree
2020-09-04	Christian Blau	String to array conversion functions	commit \| commitdiff \| tree
2020-08-20	Magnus Lundborg	Make it possible to use FEP lambda states as a reaction...	commit \| commitdiff \| tree
2020-07-01	Paul Bauer	Change builds that use failing docker containers	commit \| commitdiff \| tree
2020-06-26	Berk Hess	Move dispersion correction call to do_force()	commit \| commitdiff \| tree
2020-02-21	Berk Hess	Add fatal error when multisim runs sharing state have...	commit \| commitdiff \| tree
2019-12-22	Berk Hess	Use ListOfLists for atom to constraint mapping	commit \| commitdiff \| tree
2019-12-22	Berk Hess	Move nr_nonperturbed out of t_ilist	commit \| commitdiff \| tree
2019-12-20	Alan Gray	Add user guide doc for GPU buffer ops and comms env...	commit \| commitdiff \| tree
2019-12-19	Alan Gray	Release note for GPU direct communications	commit \| commitdiff \| tree
2019-12-19	Berk Hess	Fix mdrun appending invalidating energy files	commit \| commitdiff \| tree
2019-12-13	Artem Zhmurov	Clean up outdated comments in md.cpp	commit \| commitdiff \| tree
2019-11-19	Berk Hess	Fix bonded atom communication performance	commit \| commitdiff \| tree
2019-11-14	ejjordan	Remove qm dependence on forcerec in do_force_lowlevel	commit \| commitdiff \| tree
2019-11-14	ejjordan	Remove useGpuNonbonded from launchGpuEndOfStepTasks...	commit \| commitdiff \| tree
2019-11-12	Paul Bauer	Indicate which versions are no longer supported	commit \| commitdiff \| tree
2019-10-30	Pascal Merz	Fix modular simulator documentation	commit \| commitdiff \| tree
2019-10-23	Berk Hess	Use gmx::Range in Nbnxm gridding functions	commit \| commitdiff \| tree
2019-10-21	Artem Zhmurov	Add environment variable that changes the meaning of...	commit \| commitdiff \| tree
2019-10-16	Christian Blau	Exponential moving average	commit \| commitdiff \| tree
2019-10-11	Paul Bauer	Add helper to reuse generated TPR files in testing	commit \| commitdiff \| tree
2019-10-09	Szilárd Páll	Add GPU event to mark that coordinate update is done	commit \| commitdiff \| tree
2019-10-08	Artem Zhmurov	Fix for the recent nightly failure	commit \| commitdiff \| tree
2019-10-01	Mark Abraham	Move GPU task assignment	commit \| commitdiff \| tree
2019-09-24	Paul Bauer	Read in TPR char buffer as vector	commit \| commitdiff \| tree
2019-09-24	Berk Hess	Remove obsolete dd_get_ns_ranges()	commit \| commitdiff \| tree
2019-09-19	Paul Bauer	Split up do_tpx_body functions	commit \| commitdiff \| tree
2019-09-17	Berk Hess	Remove spurious newline from log file	commit \| commitdiff \| tree
2019-09-12	Berk Hess	Enable TPI with the Verlet cut-off scheme	commit \| commitdiff \| tree
2019-09-11	Mark Abraham	Fix multi-sim restart handling in corner cases	commit \| commitdiff \| tree
2019-09-10	Paul Bauer	Add method to extract clusters from trajectory	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Adapt inheritance intendation to uncrustify	commit \| commitdiff \| tree
2019-09-05	Pascal Merz	Make do_constrain_first() independent of t_state	commit \| commitdiff \| tree
2019-08-03	Berk Hess	Remove semicolon from GPU TERM macros	commit \| commitdiff \| tree
2019-07-03	Magnus Lundborg	Vectorize GPU bonded data.	commit \| commitdiff \| tree
2019-07-01	Berk Hess	Template free-energy kernel on differing coul/vdw soft...	commit \| commitdiff \| tree
2019-06-27	Kevin Boyd	Use random water removal in gmx solvate	commit \| commitdiff \| tree
2019-06-20	Berk Hess	Remove unnecessary #if GMX_MPI in pme code	commit \| commitdiff \| tree
2019-03-01	Szilárd Páll	Clarify force buffer setup code in do_force	commit \| commitdiff \| tree
2019-02-27	Mark Abraham	Remove minor broken functionality in gmx bar	commit \| commitdiff \| tree
2019-02-27	Berk Hess	Collect dispersion correction code	commit \| commitdiff \| tree
2019-02-21	Paul Bauer	Refactor t_molinfo to MoleculeInformation class	commit \| commitdiff \| tree
2019-01-30	Szilárd Páll	Fix double-increment of GPU NB launch subcounter	commit \| commitdiff \| tree
2018-11-08	Paul Bauer	Give error when rerun with identical file names	commit \| commitdiff \| tree
2018-11-08	Berk Hess	Fix bug with DD for dims without PBC	commit \| commitdiff \| tree
2018-11-01	Paul Bauer	Properly define Bromine in amber forcefields	commit \| commitdiff \| tree
2018-10-23	Joe Jordan	Properly attribute work and use correct dates for binaryinfo...	commit \| commitdiff \| tree
2018-09-13	Roland Schulz	Remove useless comments	commit \| commitdiff \| tree
2018-09-07	Roland Schulz	Simplify Allocator	commit \| commitdiff \| tree
2018-09-03	Paul Bauer	Allow documentation to build in parallel	commit \| commitdiff \| tree
2017-10-03	Magnus Lundborg	Write atom masses and partial charges to TNG	commit \| commitdiff \| tree
2014-07-01	Teemu Murtola	Adjust include directory order for some corner cases	commit \| commitdiff \| tree

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