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

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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
2020-09-21	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

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