biod.pnpi.spb.ru / alexxy / gromacs.git / search
? search:
summary | shortlog | log | commit | commitdiff | tree
first ⋅ prev ⋅ next
Make EnergyOutput::addDataAtEnergyStep independent of t_state
2020-09-07 Pascal MerzMake EnergyOutput::addDataAtEnergyStep independent...
commit | commitdiff | tree
2020-09-04 Pascal MerzIntroduce CheckpointData
 commit | commitdiff | tree
2020-09-03 Pascal MerzRemove unnecessary friend declaration
 commit | commitdiff | tree
2020-09-03 Pascal MerzMake dd_collect_vec independent of t_state
 commit | commitdiff | tree
2020-08-17 Pascal MerzUse proper doxygen tags in modular simulator
 commit | commitdiff | tree
2020-08-08 Mark AbrahamFix typo in docs
 commit | commitdiff | tree
2020-08-07 Pascal MerzIntroduce GlobalCommunicationHelper
 commit | commitdiff | tree
2020-07-17 Pascal MerzIntroduce modular simulator exceptions
 commit | commitdiff | tree
2020-07-15 Pascal MerzSeparate Element from FreeEnergyPerturbationData
 commit | commitdiff | tree
2020-07-15 Mark AbrahamDivide default communicator from DD communicators
 commit | commitdiff | tree
2020-07-08 Mark AbrahamFix issues found with clang-tidy
 commit | commitdiff | tree
2020-06-23 Pascal MerzRefactor simulator comparison tests
 commit | commitdiff | tree
2020-06-18 Pascal MerzModular simulator: Separate trajectory element and...
commit | commitdiff | tree
2020-06-17 Pascal MerzFix style errors in modular simulator propagator
 commit | commitdiff | tree
2020-04-23 Pascal MerzMake boxdeformation independent of t_commrec
 commit | commitdiff | tree
2020-04-17 Pascal MerzMake global topology const in ISimulator
 commit | commitdiff | tree
2020-04-14 Pascal MerzReintroduce LJ Ewald tables
 commit | commitdiff | tree
2020-04-07 Pascal MerzMerge force and shellFC elements
 commit | commitdiff | tree
2020-04-07 Pascal MerzMake global topology const in minimization
 commit | commitdiff | tree
2020-04-06 Pascal MerzMake global topology constant in mdoutf
 commit | commitdiff | tree
2020-04-03 Pascal MerzFix expanded ensemble on checkpoint restarts
 commit | commitdiff | tree
2020-03-09 M. Eric IrrgangConsolidate logic for whether to use ModularSimulator.
 commit | commitdiff | tree
2020-02-26 Pascal MerzFix constraint contribution to dhdl (modular simulator)
 commit | commitdiff | tree
2020-02-26 Pascal MerzFix calculation of reciprocal terms in rerun
 commit | commitdiff | tree
2020-02-21 Pascal MerzUse legacy code path for NMR restraints (modular simulator)
 commit | commitdiff | tree
2020-02-21 Pascal MerzCorrect for skewed box in non-DD modular simulator
 commit | commitdiff | tree
2020-02-14 Pascal MerzExpand test coverage of exact continuation tests
 commit | commitdiff | tree
2020-02-14 Pascal MerzFix reading of checkpoints with Parrinello-Rahman ...
commit | commitdiff | tree
2020-02-14 Pascal MerzFix Parrinello-Rahman scaling on initial step (modular...
commit | commitdiff | tree
2020-02-14 Pascal MerzMove modular simulator decision before checkpoint loading
 commit | commitdiff | tree
2020-02-13 Pascal MerzExpose vsite counting
 commit | commitdiff | tree
2020-01-31 Pascal MerzModular simulator: Allow for nullptr in element list...
commit | commitdiff | tree
2020-01-31 Pascal MerzMake t_inputrec const in ComputeGlobalsElement
 commit | commitdiff | tree
2019-12-17 Pascal MerzFix exact continuation modular simulator
 commit | commitdiff | tree
2019-12-12 Pascal MerzTest for expected output files
 commit | commitdiff | tree
2019-12-12 Pascal MerzFix final configuration writing for modular simulator
 commit | commitdiff | tree
2019-10-30 Pascal MerzFix doxygen for modular simulator
 commit | commitdiff | tree
2019-10-23 Pascal MerzFix log writing (modular simulator)
 commit | commitdiff | tree
2019-10-22 Pascal MerzFix stop condition handling (modular simulator)
 commit | commitdiff | tree
2019-10-22 Pascal MerzFix signal propagation (modular simulator)
 commit | commitdiff | tree
2019-09-23 Pascal MerzParrinello-Rahman for md-vv
 commit | commitdiff | tree
2019-09-23 Pascal MerzParrinello-Rahman barostat for modular simulator (leap...
commit | commitdiff | tree
2019-09-23 Pascal MerzFix vrescale thermostat integral (modular simulator)
 commit | commitdiff | tree
2019-09-20 Pascal MerzFix restarts in modular simulator
 commit | commitdiff | tree
2019-09-20 Pascal MerzFix domdec for md-vv modular simulator
 commit | commitdiff | tree
2019-09-20 Pascal MerzRun simulator equivalence tests in double precision...
commit | commitdiff | tree
2019-09-17 Pascal MerzMinor tweaks to sum_dhdl and setCurrentLambdasLocal
 commit | commitdiff | tree
2019-09-10 Pascal MerzCompositeSimulatorElement for the modular simulator
 commit | commitdiff | tree
2019-09-06 Pascal MerzComputeGlobalsElement for the modular simulator
 commit | commitdiff | tree
2019-09-05 Pascal MerzIntroduce topology class for modular simulator
 commit | commitdiff | tree
2019-08-28 Pascal MerzIntroduce MicroState for modular simulator
 commit | commitdiff | tree
2019-08-05 Pascal MerzAdd trivial const qualifier to energy output
 commit | commitdiff | tree
2019-08-05 Pascal MerzAdd const getter to MDAtoms
 commit | commitdiff | tree
2019-08-05 Pascal MerzIntroduce SimulatorBuilder
 commit | commitdiff | tree
2019-07-09 Pascal MerzAdded trivial const qualifier to relax_shell_flexcon()
 commit | commitdiff | tree
2019-07-09 Pascal MerzConst qualifier for forces in update_coords
 commit | commitdiff | tree
2019-05-16 Pascal MerzUse Python 3
 commit | commitdiff | tree
2018-09-26 Pascal Merz(Re-)fix typo in DD load balancing printing
 commit | commitdiff | tree
2018-09-25 Pascal MerzRemove unnecessary functionality from do_rerun
 commit | commitdiff | tree
2018-09-25 Pascal MerzPrepare rerun commit
 commit | commitdiff | tree
2018-09-18 Pascal MerzDocumentation fix: Rerun and nstlist
 commit | commitdiff | tree
2018-09-17 Pascal MerzFix typo in DD load balancing printing
 commit | commitdiff | tree
Local GROMACS mirror with custom stuff