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

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

2021-10-21	Magnus Lundborg	Improve variable naming in NB FEP kernel for loop.	commit \| commitdiff \| tree
2021-09-29	Magnus Lundborg	SIMD support for nonbonded free-energy kernels	commit \| commitdiff \| tree
2021-09-27	Magnus Lundborg	[RFC] Change nonbonded-fep-test reference data to analytical...	commit \| commitdiff \| tree
2021-09-13	Magnus Lundborg	Calculate FEP (GPU) splines for all atoms.	commit \| commitdiff \| tree
2021-03-02	Magnus Lundborg	Disable awh-potential=convolved when using AWH with...	commit \| commitdiff \| tree
2021-02-26	Magnus Lundborg	Introduce a check (in grompp) that AWH FEP sampling...	commit \| commitdiff \| tree
2020-12-14	Magnus Lundborg	Fix incorrect AWH free-energy output with multiple...	commit \| commitdiff \| tree
2020-12-10	Magnus Lundborg	Improved variable names in FEP nonbonded kernel	commit \| commitdiff \| tree
2020-12-04	Magnus Lundborg	Added scalar functions cbrt as well as masked Rcp	commit \| commitdiff \| tree
2020-11-23	Magnus Lundborg	Properly check if there are perturbed constraints or...	commit \| commitdiff \| tree
2020-11-05	Magnus Lundborg	Set pbcatom_input in order to pass later checks	commit \| commitdiff \| tree
2020-11-03	Magnus Lundborg	Remove TODO regarding AWH cover threshold along lambda...	commit \| commitdiff \| tree
2020-10-16	Magnus Lundborg	When loading AWH user data do not convolve the bias...	commit \| commitdiff \| tree
2020-10-09	Magnus Lundborg	AWH: Remove random term from FEP tests	commit \| commitdiff \| tree
2020-09-21	Magnus Lundborg	AWH avoid constructors only differing in parameter...	commit \| commitdiff \| tree
2020-09-03	Magnus Lundborg	Print lambda state to log file if using AWH for FEP.	commit \| commitdiff \| tree
2020-08-25	Magnus Lundborg	Avoid log(0) if probability is too low	commit \| commitdiff \| tree
2020-08-20	Magnus Lundborg	Make it possible to use FEP lambda states as a reaction...	commit \| commitdiff \| tree
2020-07-20	Magnus Lundborg	Two sets of coefficients for Coulomb FEP PME on GPU	commit \| commitdiff \| tree
2020-03-04	Magnus Lundborg	Separate AWH parameter reading and checking	commit \| commitdiff \| tree
2020-03-03	Magnus Lundborg	Store dHdL for all neighbor lambdas	commit \| commitdiff \| tree
2020-02-25	Magnus Lundborg	Fix out of sync checkpoint files in simulations sharing...	commit \| commitdiff \| tree
2020-01-29	Magnus Lundborg	More SIMD preparations in the FE calculations	commit \| commitdiff \| tree
2020-01-24	Magnus Lundborg	Removed SC RPower 48 from FEP kernel	commit \| commitdiff \| tree
2020-01-23	Magnus Lundborg	Minor cosmetic improvements in AWH	commit \| commitdiff \| tree
2019-09-24	Magnus Lundborg	Add .part0001. to files from the first run with -noappend.	commit \| commitdiff \| tree
2019-09-11	Magnus Lundborg	Tidy up the FE kernel	commit \| commitdiff \| tree
2019-09-10	Magnus Lundborg	More templating of gmx_nb_free_energy_kernel()	commit \| commitdiff \| tree
2019-09-04	Magnus Lundborg	Inline functions of calculations of FE interaction...	commit \| commitdiff \| tree
2019-08-30	Magnus Lundborg	Changed some variables from SCReal to real in FE kernel.	commit \| commitdiff \| tree
2019-07-03	Magnus Lundborg	Vectorize GPU bonded data.	commit \| commitdiff \| tree
2019-06-30	Magnus Lundborg	Cleaning up the GPU bonded kernel	commit \| commitdiff \| tree
2019-06-28	Magnus Lundborg	Fused GPU bonded kernels	commit \| commitdiff \| tree
2018-12-14	Magnus Lundborg	Set HAVE_LMFIT properly	commit \| commitdiff \| tree
2018-11-29	Magnus Lundborg	Make pull with COM from previous step work with MPI	commit \| commitdiff \| tree
2018-10-16	Magnus Lundborg	Move gmx_ffparams_t to forcefieldparameters	commit \| commitdiff \| tree
2018-10-15	Magnus Lundborg	Enable output of average pull force and positions.	commit \| commitdiff \| tree
2018-10-03	Magnus Lundborg	Allow using COM of previous step as PBC reference	commit \| commitdiff \| tree
2018-09-26	Magnus Lundborg	Added pullCheckPbcWithinGroup() to check one group	commit \| commitdiff \| tree
2018-09-25	Magnus Lundborg	Add margin as input to pullGroupObeysPbcRestrictions	commit \| commitdiff \| tree
2018-09-21	Magnus Lundborg	Fixes a bug in pull group size calculation	commit \| commitdiff \| tree
2018-09-07	Magnus Lundborg	Check q perturbation when PME on GPU is tested	commit \| commitdiff \| tree
2018-06-04	Magnus Lundborg	Write lambdas and box to TNG at correct intervals	commit \| commitdiff \| tree
2018-03-29	Magnus Lundborg	Improved check of if only forces are computed in do_pairs()	commit \| commitdiff \| tree
2017-12-05	Magnus Lundborg	SIMD accelerated Urey-Bradley	commit \| commitdiff \| tree
2017-11-18	Magnus Lundborg	Added Magnus Lundborg as contributor in the manual. Added Magnus Lundborg as contributor in the manual.	commit \| commitdiff \| tree
2017-11-08	Magnus Lundborg	Update to TNG v 1.8.1	commit \| commitdiff \| tree
2017-10-13	Magnus Lundborg	Do not include headers related to ObservablesHistory	commit \| commitdiff \| tree
2017-10-03	Magnus Lundborg	Write atom masses and partial charges to TNG	commit \| commitdiff \| tree
2017-06-11	Magnus Lundborg	Updated TNG to version 1.8	commit \| commitdiff \| tree
2015-12-05	Magnus Lundborg	Write forces and velocities to compressed TNG.	commit \| commitdiff \| tree
2015-11-30	Magnus Lundborg	Fixed typos in output.	commit \| commitdiff \| tree
2015-11-25	Magnus Lundborg	Use local variables instead of those in *ir.	commit \| commitdiff \| tree
2015-06-24	Magnus Lundborg	Update header when appending to TNG file.	commit \| commitdiff \| tree
2015-06-12	Magnus Lundborg	TNG version 1.7.6	commit \| commitdiff \| tree
2015-05-16	Magnus Lundborg	TNG version 1.7.5	commit \| commitdiff \| tree
2015-04-21	Magnus Lundborg	TNG version 1.7.3	commit \| commitdiff \| tree
2014-11-24	Magnus Lundborg	When writing TNG the input must contain molecule data.	commit \| commitdiff \| tree
2014-09-02	Magnus Lundborg	TNG Fix for GMX_DOUBLE builds and where ZLIB is not...	commit \| commitdiff \| tree
2014-09-02	Magnus Lundborg	Fix data block length when uncompressing TNG data.	commit \| commitdiff \| tree
2014-09-01	Magnus Lundborg	TNG: Handle large files on 32 bit systems.	commit \| commitdiff \| tree
2014-09-01	Magnus Lundborg	When writing TNG include file closing in wallcycle.	commit \| commitdiff \| tree
2014-08-21	Magnus Lundborg	Fixed TNG memory alignment problem and reset pointers.	commit \| commitdiff \| tree
2014-07-05	Magnus Lundborg	Fix bug causing reading next frame not to stop.	commit \| commitdiff \| tree
2014-07-05	Magnus Lundborg	Fix tng_num_frame_sets_get() with no frame sets.	commit \| commitdiff \| tree
2014-06-28	Magnus Lundborg	Update TNG build system	commit \| commitdiff \| tree
2014-06-24	Magnus Lundborg	Improved check to decide if to add chain/residue.	commit \| commitdiff \| tree
2014-06-19	Magnus Lundborg	Bumped the TNG library to the latest version.	commit \| commitdiff \| tree
2014-05-31	Magnus Lundborg	Fix bug writing TNG output from dump.	commit \| commitdiff \| tree
2014-05-31	Magnus Lundborg	Bug fix in the TNG library to improve reading.	commit \| commitdiff \| tree
2014-04-24	Magnus Lundborg	More efficient TNG selection group creation	commit \| commitdiff \| tree
2014-04-16	Magnus Lundborg	Fixed bug inverting compression precision.	commit \| commitdiff \| tree
2014-03-01	Magnus Lundborg	Bumped TNG to latest version.	commit \| commitdiff \| tree
2014-02-13	Magnus Lundborg	One more bump of the TNG version.	commit \| commitdiff \| tree
2014-02-13	Magnus Lundborg	Removed option to use OpenMP with the TNG library.	commit \| commitdiff \| tree
2014-02-12	Magnus Lundborg	Enable TNG builds on Windows by default.	commit \| commitdiff \| tree
2014-02-12	Magnus Lundborg	Bumped TNG to latest version.	commit \| commitdiff \| tree
2014-02-11	Magnus Lundborg	Added information about how to cite the TNG paper.	commit \| commitdiff \| tree
2014-01-20	Magnus Lundborg	Add TNG writing and reading support	commit \| commitdiff \| tree
2013-10-29	Magnus Lundborg	Fixed memory leak in gmxdump.	commit \| commitdiff \| tree
2013-09-02	Magnus Lundborg	Set upper case of FFTW variable at the right place.	commit \| commitdiff \| tree
2013-04-29	Magnus Lundborg	Fixes "Function type U-B not implemented in ip_pert."	commit \| commitdiff \| tree

Local GROMACS mirror with custom stuff

RSS Atom