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

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2015-01-20	Teemu Murtola	Convert forcefield search to C++	commit \| commitdiff \| tree
2015-01-19	Erik Lindahl	Added two quotes from Julie Bernauer habilitation	commit \| commitdiff \| tree
2015-01-19	James Barnett	Add tip4pew parameters to oplsaa.ff	commit \| commitdiff \| tree
2015-01-19	Teemu Murtola	Remove AnalysisNeighborhood::setUseBoundingBox()	commit \| commitdiff \| tree
2015-01-17	Teemu Murtola	Merge "Merge branch release-5-0"	commit \| commitdiff \| tree
2015-01-15	Berk Hess	Fix allocation issue with VV integrator	commit \| commitdiff \| tree
2015-01-14	Mark Abraham	Fix and suppress warnings on BlueGene/Q	commit \| commitdiff \| tree
2015-01-14	Mark Abraham	Refactor OpenMP initialization	commit \| commitdiff \| tree
2015-01-14	Mark Abraham	Remove temporary symlinks from pre-5.0 tool names	commit \| commitdiff \| tree
2015-01-09	Mark Abraham	Remove mdrun -testverlet	commit \| commitdiff \| tree
2015-01-08	Teemu Murtola	Refactor logic for finding share/top/ files	commit \| commitdiff \| tree
2015-01-08	Mark Abraham	Fix floating-point exception	commit \| commitdiff \| tree
2015-01-08	Teemu Murtola	Closed some .xvg files that were being left open	commit \| commitdiff \| tree
2015-01-07	Teemu Murtola	Split unit test init from testoptions.cpp	commit \| commitdiff \| tree
2015-01-06	Teemu Murtola	Use analysis nbsearch for surface area calculation	commit \| commitdiff \| tree
2015-01-05	Teemu Murtola	Minimal C++ replacement for rvec	commit \| commitdiff \| tree
2015-01-05	Teemu Murtola	Clarify GMX_MPI management	commit \| commitdiff \| tree
2015-01-05	Roland Schulz	Enable fp-exceptions	commit \| commitdiff \| tree
2015-01-03	Teemu Murtola	Minor selection clarifications	commit \| commitdiff \| tree
2015-01-03	Teemu Murtola	Fix crash with 'z of ...' within an expression	commit \| commitdiff \| tree
2014-12-28	Teemu Murtola	Add helper for generic C++ command-line modules	commit \| commitdiff \| tree
2014-12-22	Berk Hess	Fixed pbc=xy + 2 walls + Verlet scheme	commit \| commitdiff \| tree
2014-12-22	Berk Hess	Fix bug FE + GPU + 2/3D domain decomposition	commit \| commitdiff \| tree
2014-12-17	Teemu Murtola	Make 'gmx sasa' calculation thread-safe	commit \| commitdiff \| tree
2014-12-17	Teemu Murtola	Remove some backwards-compatibility glue for Jenkins	commit \| commitdiff \| tree
2014-12-17	Roland Schulz	Merge "Merge branch 'release-5-0'"	commit \| commitdiff \| tree
2014-12-17	Roland Schulz	Fix cppcheck-1.67 warnings	commit \| commitdiff \| tree
2014-12-16	Teemu Murtola	Make 'gmx sasa' volume computation translation-invariant	commit \| commitdiff \| tree
2014-12-16	Mark Abraham	Move code to prepare for GPU interface rework	commit \| commitdiff \| tree
2014-12-15	Roland Schulz	Fix NVML detection on Windows	commit \| commitdiff \| tree
2014-12-15	Mark Abraham	Merge "Merge release-4-6 into release-5-0" into release-5-0	commit \| commitdiff \| tree
2014-12-15	Teemu Murtola	Use new XML format with cppcheck	commit \| commitdiff \| tree
2014-12-13	Roland Schulz	Use bitmask for bonded	commit \| commitdiff \| tree
2014-12-13	David van der Spoel	Four new quotes from around the world.	commit \| commitdiff \| tree
2014-12-13	Mark Abraham	Remove heuristic group-scheme neighbour-list updates	commit \| commitdiff \| tree
2014-12-13	Mark Abraham	Fix latent bug in OpenMP initialization	commit \| commitdiff \| tree
2014-12-11	Teemu Murtola	Convert gmx rdf to the C++ framework	commit \| commitdiff \| tree
2014-12-10	Teemu Murtola	Fix misc. analysis neighborhood search issues	commit \| commitdiff \| tree
2014-12-09	Teemu Murtola	Track locations for selection parsing products	commit \| commitdiff \| tree
2014-12-09	Carsten Kutzner	Make tune_pme understand the "-nsteps" option. Fixes...	commit \| commitdiff \| tree
2014-12-08	Mark Abraham	Merge "Merge release-5-0 into master"	commit \| commitdiff \| tree
2014-12-08	Teemu Murtola	Rectangular grid for analysis nbsearch	commit \| commitdiff \| tree
2014-12-08	Berk Hess	Fixed pull coord init with rate!=0, t_start!=0	commit \| commitdiff \| tree
2014-12-08	Mark Abraham	Fix group-scheme bug with changing LJ parameters in FE	commit \| commitdiff \| tree
2014-12-08	Berk Hess	Added PBC note to comm-mode=angular warning	commit \| commitdiff \| tree
2014-12-08	Mark Abraham	Add basic GPU support for gmx tune-pme	commit \| commitdiff \| tree
2014-12-06	Teemu Murtola	Simplify analysisdata parallelism model	commit \| commitdiff \| tree
2014-12-05	Jiri Kraus	Add optional NVIDIA Management Library (NVML) Integration	commit \| commitdiff \| tree
2014-12-05	Mark Abraham	Clean up non-PME part of ewald module	commit \| commitdiff \| tree
2014-12-05	Mark Abraham	Make mdrun print the list of compatible GPUs	commit \| commitdiff \| tree
2014-12-05	Mark Abraham	Created do_force_listed and moved code to the module	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Make domdec a proper module	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Clarified grompp pull error messages	commit \| commitdiff \| tree
2014-12-05	Teemu Murtola	Improve selection parsing error reporting	commit \| commitdiff \| tree
2014-12-05	Berk Hess	Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV	commit \| commitdiff \| tree
2014-12-05	Teemu Murtola	Non-periodic nbsearch with grid based on bounding box	commit \| commitdiff \| tree
2014-12-04	Teemu Murtola	Move/add uncrustify documentation to dev manual	commit \| commitdiff \| tree
2014-12-02	Teemu Murtola	Add 'gmx pairdist' tool as partial g_mindist replacement	commit \| commitdiff \| tree
2014-12-02	Teemu Murtola	Analysis grid nbsearch for more cases	commit \| commitdiff \| tree
2014-12-01	Berk Hess	Added warning for unnecessary soft-core	commit \| commitdiff \| tree
2014-11-29	Teemu Murtola	Basic support for 'z of ...' selections	commit \| commitdiff \| tree
2014-11-29	Szilárd Páll	Add kernel and compiler suport for CC 3.7 devices	commit \| commitdiff \| tree
2014-11-29	Christian Wennberg	Fixed typo in amber99sb-ildn force field	commit \| commitdiff \| tree
2014-11-28	Teemu Murtola	Clarify memory management for selection values	commit \| commitdiff \| tree
2014-11-28	Teemu Murtola	Helper function for grouping selection positions	commit \| commitdiff \| tree
2014-11-28	David van der Spoel	Fixes recently introduced bug in gmx analyze.	commit \| commitdiff \| tree
2014-11-27	Mark Abraham	Remove use of interaction_mask_indices on BG/Q	commit \| commitdiff \| tree
2014-11-27	Teemu Murtola	Port gmx-solvate tests to use CommandLineTestBase	commit \| commitdiff \| tree
2014-11-27	Mark Abraham	Merge "Merge release-5-0 into master"	commit \| commitdiff \| tree
2014-11-27	Teemu Murtola	Further insert-molecules cleanup	commit \| commitdiff \| tree
2014-11-26	Teemu Murtola	Add some unit tests for surface area calculation	commit \| commitdiff \| tree
2014-11-26	Mark Abraham	Fix trjconv modifying fr.time unnecessarily	commit \| commitdiff \| tree
2014-11-26	Ake Sandgren	Fix problem with mixed affinity mask on different nodes.	commit \| commitdiff \| tree
2014-11-26	Berk Hess	Fixed triclinic 1xNx1 domain decomposition	commit \| commitdiff \| tree
2014-11-26	Mark Abraham	Move code to domdec module folder	commit \| commitdiff \| tree
2014-11-25	Berk Hess	Fixed twin-range + freeze + constraints	commit \| commitdiff \| tree
2014-11-24	Magnus Lundborg	When writing TNG the input must contain molecule data.	commit \| commitdiff \| tree
2014-11-23	Teemu Murtola	Rename doc-* targets to be less generic	commit \| commitdiff \| tree
2014-11-23	Roland Schulz	Set GMX_SIMD to MIC for Xeon Phi	commit \| commitdiff \| tree
2014-11-21	Teemu Murtola	Skeleton for a developer manual	commit \| commitdiff \| tree
2014-11-17	Szilárd Páll	Add CUDA compiler support for CC 5.0	commit \| commitdiff \| tree
2014-11-14	Teemu Murtola	Refactor position-evaluated selection keyword handling	commit \| commitdiff \| tree
2014-11-12	Roland Schulz	Use stat to check that paths are equivalent	commit \| commitdiff \| tree
2014-11-12	Berk Hess	Corrected parameter for sorting on search grid	commit \| commitdiff \| tree
2014-11-12	Berk Hess	Fix DD bonded interaction range print	commit \| commitdiff \| tree
2014-11-12	Roland Schulz	Add bitmask type	commit \| commitdiff \| tree
2014-11-12	Carsten Kutzner	Updated some .mdp file variables to use "-" instead...	commit \| commitdiff \| tree
2014-11-09	Justin Lemkul	Removed spurious GLY dihedral in AMBER03.	commit \| commitdiff \| tree
2014-11-09	Roland Schulz	Fix CMP0054 cmake 3.1.0 warnings	commit \| commitdiff \| tree
2014-10-30	Teemu Murtola	Fix memory leak in default index group creation	commit \| commitdiff \| tree
2014-10-30	Roland Schulz	Merge "Merge release-5-0 into master"	commit \| commitdiff \| tree
2014-10-29	Teemu Murtola	Improve analysis nbsearch grid mapping	commit \| commitdiff \| tree
2014-10-26	Roland Schulz	Add Windows support for host-/username	commit \| commitdiff \| tree
2014-10-22	Teemu Murtola	Move basic macros from common.h to basedefinitions.h	commit \| commitdiff \| tree
2014-10-22	Roland Schulz	Remove Catamount cmake	commit \| commitdiff \| tree
2014-10-21	Roland Schulz	Fix C++11 flags for MingW	commit \| commitdiff \| tree
2014-10-20	Roland Schulz	Create scoped_cptr to replace scoped_ptr_sfree	commit \| commitdiff \| tree
2014-10-20	Berk Hess	Removed f_novirsum reduction in Verlet scheme	commit \| commitdiff \| tree
2014-10-20	Carsten Kutzner	Fix order of ED/swap blocks during checkpoint reading.	commit \| commitdiff \| tree
2014-10-14	David van der Spoel	Reorganizing analysis of correlation functions.	commit \| commitdiff \| tree
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