biod.pnpi.spb.ru / alexxy / gromacs.git / history
? search:
summary | shortlog | log | commit | commitdiff | tree
first ⋅ prev ⋅ next
Add TNG to trjconv doc and more details about TNG selections.
[alexxy/gromacs.git] / src / gromacs / modularsimulator /
2021-10-29 Berk HessReimplement constant acceleration groups tree | commitdiff
2021-10-21 Berk HessAdd lambda state to dhdl.xvg with AWH fep tree | commitdiff
2021-10-18 Andrey AlekseenkoMerge release-2021 into master tree | commitdiff
2021-10-06 Pascal MerzImplement pull for modular simulator tree | commitdiff
2021-09-27 Mark AbrahamUse ObservablesReducer for LINCS RMSD computation tree | commitdiff
2021-09-25 Berk HessReplace DOMAINDECOMP macro by a renamed function tree | commitdiff
2021-09-25 Mark AbrahamImprove ObservablesReducer and its handling tree | commitdiff
2021-09-24 Mark AbrahamRemove unused declaration of function tree | commitdiff
2021-09-23 Mark AbrahamUse ObservablesReducer for check of DD bonded interacti... tree | commitdiff
2021-09-23 ejjordanMake CpuPpLongRangeNonbondeds class tree | commitdiff
2021-09-22 Pascal MerzIntroduce expanded ensemble in modular simulator tree | commitdiff
2021-09-14 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-09-07 Mark AbrahamIntroduce plumbing for ObservablesReducer tree | commitdiff
2021-08-19 Andrey AlekseenkoMerge remote-tracking branch 'origin/release-2021'... tree | commitdiff
2021-07-09 Andrey AlekseenkoFix Doxygen issues introduced in 997d9e02 (MR !1783) tree | commitdiff
2021-07-07 Pascal MerzFix modular simulator MTTK tree | commitdiff
2021-07-02 Andrey AlekseenkoAvoid passing a temporary object to emplace_back tree | commitdiff
2021-06-29 Paul BauerMerge branch release-2021 into master tree | commitdiff
2021-06-18 Pascal MerzIntroduce ReferenceTemperatureManager tree | commitdiff
2021-06-16 Pascal MerzPrepare free energy element for external FEP state... tree | commitdiff
2021-06-15 Mark AbrahamRemove some NOLINT now that clang-tidy-11 is required tree | commitdiff
2021-06-10 Pascal MerzAllow elements to schedule pre-step and post-step functions tree | commitdiff
2021-06-08 Pascal MerzUnify FEP period setting tree | commitdiff
2021-06-07 Pascal MerzIntroduce Trotter decomposition / MTTK for modular... tree | commitdiff
2021-06-07 Mark AbrahamMake LocalTopologyChecker class and hide implementation... tree | commitdiff
2021-06-03 Pascal MerzRemove unneeded template keyword which trips up MSVC tree | commitdiff
2021-05-31 Pascal MerzIntroduce Andersen temperature coupling for modular... tree | commitdiff
2021-05-27 Pascal MerzClean up simulator algorithm tree | commitdiff
2021-05-27 Mark AbrahamMove the code of what will later implement LocalTopolog... tree | commitdiff
2021-05-26 Pascal MerzIntroduce domain decomposition notifications tree | commitdiff
2021-05-24 Mark AbrahamRemove GMX_CONSTRVIR tree | commitdiff
2021-05-24 Pascal MerzAdd a const getter for the enerd struct to EnergyData tree | commitdiff
2021-05-24 Pascal MerzImplement Berendsen and c-rescale pressure coupling... tree | commitdiff
2021-05-21 Pascal MerzIntroduce frequency for CompositeSimulatorElement tree | commitdiff
2021-05-19 Joe JordanClean up some headers in mdlib tree | commitdiff
2021-05-11 Mark AbrahamApply more clang-tidy-11 tree | commitdiff
2021-05-11 Mark AbrahamApply clang-format-11 tree | commitdiff
2021-05-10 Pascal MerzClarify builder-time data, introduce simulation-time... tree | commitdiff
2021-05-07 Paul BauerMerge branch release-2021 into merge-2021-into-master tree | commitdiff
2021-05-06 Pascal MerzUnify temperature and pressure coupling connection tree | commitdiff
2021-05-05 Pascal MerzAllow elements to request local kinetic energy update tree | commitdiff
2021-04-26 Joe JordanRemove inputrec from initialize_lambdas signature tree | commitdiff
2021-04-23 Pascal MerzPrepare virial calculation for legacy md-vv pressure... tree | commitdiff
2021-04-21 Pascal MerzIntroduce TimeStep and Offset strong types tree | commitdiff
2021-04-20 Joe JordanUse enum class for gmx_omp_nthreads tree | commitdiff
2021-04-16 Pascal MerzIntroduce position and velocity scaling propagators tree | commitdiff
2021-04-14 Paul BauerModernize wallcycle counting tree | commitdiff
2021-04-14 Pascal MerzImplement Nose-Hoover thermostat for leap-frog modular... tree | commitdiff
2021-04-13 Pascal MerzFix check source tree | commitdiff
2021-04-12 Mark AbrahamImprove docs and naming for MdModulesNotifiers tree | commitdiff
2021-04-12 Pascal MerzRemove explicit dependency of EnergyData on thermostat... tree | commitdiff
2021-04-12 ejjordanConstructor for gmx_ekindata_t tree | commitdiff
2021-04-12 Pascal MerzAllow thermostat to scale velocities before and after... tree | commitdiff
2021-04-11 Pascal MerzPropagate from current rather than previous position tree | commitdiff
2021-04-11 Joe JordanPass ref_t to initialize_lambdas tree | commitdiff
2021-04-07 Pascal MerzFatal error if options are incompatible with modular... tree | commitdiff
2021-04-02 Pascal MerzClarify connection of temperature / pressure coupling... tree | commitdiff
2021-03-31 Mark AbrahamMake EnumerationArray::size() not static tree | commitdiff
2021-03-30 Mark AbrahamMove responsibility for checking bondeds in reverse... tree | commitdiff
2021-03-23 ejjordanMore const ref in shellfc tree | commitdiff
2021-03-19 Paul BauerBulk change to const ref for mtop tree | commitdiff
2021-03-11 Andrey AlekseenkoDisable GPU update in the presence of frozen atoms tree | commitdiff
2021-03-11 Andrey AlekseenkoProperly check for frozen atoms when disabling GPU... tree | commitdiff
2021-03-09 Joe JordanUse constexpr for physical constants and move them... tree | commitdiff
2021-03-05 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2021-03-02 Paul BauerModernize atom enums tree | commitdiff
2021-03-01 Joe JordanUse const ref for mtop and inputrec in EnergyOutput... tree | commitdiff
2021-02-28 Joe JordanUse more const ref in domdec API tree | commitdiff
2021-02-26 Joe JordanOnly use const ref for mtop and inputrec in domdec tree | commitdiff
2021-02-24 Paul BauerRework state checkpoint enum handling tree | commitdiff
2021-02-22 Paul BauerRefactor md_enums tree | commitdiff
2021-02-18 Pascal MerzImplement velocity terms for virtual sites tree | commitdiff
2021-02-16 Joe JordanUse const ref to inputrec in do_force tree | commitdiff
2021-02-12 Mark AbrahamMerge branch release-2021 into master tree | commitdiff
2021-02-09 Pascal MerzMake temperature and pressure coupling enums enum classes tree | commitdiff
2021-01-29 Artem ZhmurovRmove dependency on Constraints object from compute_glo... tree | commitdiff
2021-01-29 Mark AbrahamMerge branch release-2021 tree | commitdiff
2021-01-27 Pascal MerzRemove constant acceleration groups tree | commitdiff
2021-01-19 Pascal MerzFix modular simulator log writing in fresh simulation... tree | commitdiff
2021-01-11 Pascal MerzFix copyright year tree | commitdiff
2021-01-08 Pascal MerzMake inputrec const everywhere in modular simulator tree | commitdiff
2021-01-07 Paul BauerMerge branch release-2020 into merge-2020-into-2021 tree | commitdiff
2020-12-18 Mark AbrahamMerge branch release-2021 tree | commitdiff
2020-12-16 M. Eric IrrgangApply re-formatting to C++ in src/ tree. tree | commitdiff
2020-12-11 Pascal MerzFix trx frame reading from modular simulator checkpoint... tree | commitdiff
2020-12-09 Pascal MerzFix dump of checkpoint files tree | commitdiff
2020-12-02 Pascal MerzPrint energy conservation in modular simulator tree | commitdiff
2020-12-02 Pascal MerzModular simulator: Disable invalid code paths tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-24 Paul BauerMerge branch 'origin/release-2020' into merge-2020... tree | commitdiff
2020-11-20 M. Eric IrrgangCreate CMake targets for each of the modules. tree | commitdiff
2020-11-13 M. Eric IrrgangProvide a catch-all target for library modules. tree | commitdiff
2020-11-09 Andrey AlekseenkoFix intemittent MdrunIOTests segfault tree | commitdiff
2020-11-09 Berk HessMove implementation to cpp file tree | commitdiff
2020-11-05 Paul BauerMerge branch 'origin/release-2021' into merge-2021... tree | commitdiff
2020-11-04 M. Eric IrrgangEstablish `api/` as the home for installed headers. tree | commitdiff
2020-10-23 Mark AbrahamMerge branch release-2021 tree | commitdiff
2020-10-22 Andrey AlekseenkoTrajectoryElement: initialize and rename logWritingStep_ tree | commitdiff
2020-10-20 Paul BauerMerge branch 'origin/release-2020' into merge-release... tree | commitdiff
2020-10-14 Mark AbrahamFix compilation with MSVC tree | commitdiff
next
Local GROMACS mirror with custom stuff