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grompp no longer modifies nstcomm
2021-08-16 Berk Hessgrompp no longer modifies nstcomm
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2021-06-30 Berk HessPort basic pull test to gtest framework
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2021-06-18 Berk HessSpeed up grompp LJ parameter generation
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2021-06-03 Berk HessMinor pull code cleanup
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2021-05-27 Berk HessAdd AWH references
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2021-05-24 Berk HessFix incorrectly sized ga2la hash table
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2021-05-07 Berk HessMake debug printing work with empty domains
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2021-05-05 Berk HessConvert t_oriresdata to C++
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2021-05-03 Berk HessClean up DD bonded interaction assignment
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2021-04-23 Berk HessSpecialize jacobi() for 3 dimensions
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2021-04-13 Berk HessImplement dynamic pair search for EM
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2021-03-31 Berk HessUse EnumerationArray for pull isAngleType
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2021-03-31 Berk HessUse using for ArrayRef and RVec in pull code
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2021-03-30 Berk HessMove dynamic pull groups and pull nthreads
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2021-03-30 Berk HessAdd coordIndex to t_pull_coord
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2021-03-25 Berk HessLocalize variables in do_lbfgs()
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2021-03-25 Berk HessFix grompp position restraint reference check
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2021-03-23 Berk HessAdd comparison operator to BasicVector
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2021-03-19 Berk HessRemove const cast in update code
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2021-03-01 Berk HessFix mass perturbation to dH/dlambda
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2021-02-22 Berk HessReduce use of gmx_domdec_t in domdec_topology.cpp
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2021-02-19 Berk HessClean up DD reverse topology options
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2021-02-10 Berk HessFix gmx_rmpbc_init with InteractionDefinitions
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2021-01-25 Berk HessMTS release note
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2021-01-19 Berk HessChange default MTS force group selection
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2021-01-12 Berk HessAvoid NMR restraints calls for MTS levels > 0
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2020-12-10 Berk HessA check for perturbed listed pairs beyond rlist
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2020-11-26 Berk HessFix pull fatal error message
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2020-11-11 Berk HessUpdate gmx msd documentation
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2020-11-10 Berk HessFix dHdl and foreign energy clearing at checkpointing
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2020-11-09 Berk HessMove implementation to cpp file
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2020-11-05 Berk HessDisable MTS with SD integrator
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2020-11-05 Berk HessCopy position restraint parameters with MTS
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2020-10-28 Berk HessCorrect AWH initial histogram size
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2020-10-27 Berk HessRefactor MTS preprocessing and checking
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2020-10-21 Berk HessFix pull code bug with DD and atom sets
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2020-10-09 Berk HessAdd MTS support for pull and AWH
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2020-10-05 Berk HessRemove incorrect cycle suppression
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2020-10-01 Berk HessMove computeSlowForces into stepWork
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2020-09-30 Berk HessMove computeSlowForces into stepWork
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2020-09-28 Berk HessFix dispersion correction table generation
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2020-09-25 Berk HessFix grompp group handling with frozen system
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2020-09-18 Berk HessRemove cutoff_scheme from t_forcerec and interaction_const_t
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2020-09-17 Berk HessMove bNonbonded flag from t_forcerec to SimulationWorkload
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2020-09-16 Berk HessRemove unnecessary condition in DD force buffer resizing
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2020-09-15 Berk HessOnly extend Ewald table when necessary
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2020-09-15 Berk HessFix task assignment with multiruns
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2020-09-13 Berk HessDecouple nsttcouple and nstpcouple from nstlist
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2020-09-10 Berk HessAdd angles to ListedForces selections
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2020-09-10 Berk HessFix memory corruption with strings in grompp
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2020-09-02 Berk HessMove listed and wall forces out of do_force_lowlevel()
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2020-09-02 Berk HessEnable splitting of listed interaction calculation
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2020-08-28 Berk HessAdd SIMD version of harmonic bonds
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2020-08-27 Berk HessAdd ForceBuffers class
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2020-08-14 Berk HessAdd SIMD bonded tests and improve SIMD angles()
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2020-08-13 Berk HessAdd new FEP perturbation check functions
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2020-08-12 Berk HessFix virtual site vsiten indexing bug
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2020-08-07 Berk HessAdd accumulation checks to ForeignLambdaTerms
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2020-07-31 Berk HessMove foreign potential energy accumulation
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2020-07-06 Berk HessMove foreign potential energy accumulation
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2020-06-26 Berk HessMove dispersion correction call to do_force()
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2020-06-24 Berk HessAdd class ListedForces
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2020-06-24 Berk HessChange grompp disres cost to linear
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2020-06-23 Berk HessAdd virtual site with one constructing atom
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2020-06-22 Berk HessFix tpxio function type update table
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2020-06-22 Berk HessMove soft-core parameters to interaction_const_t
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2020-06-18 Berk HessConvert t_forcetable to C++
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2020-06-05 Berk HessRemove COM from SETTLE
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2020-06-03 Berk HessFix missing PBC in SHAKE
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2020-06-03 Berk HessTurn SettleData into a class
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2020-05-20 Berk HessRemove t_mdatoms from Nbnxm setAtomProperties()
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2020-05-19 Berk HessRefactor print_missing_interactions()
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2020-05-14 Berk HessExtract postProcessForceWithShiftForces()
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2020-05-12 Berk HessExtract helper force buffers to a separate class
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2020-05-12 Berk HessRefactor virtual site interface
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2020-05-07 Berk HessAvoid warning during PME tuning
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2020-04-06 Berk HessMove force buffer resizing to mdsetup
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2020-03-20 Berk HessRename class Grid to BiasGrid in AWH module
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2020-03-19 Berk HessSimplify finish_update()
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2020-03-19 Berk HessRemove at_start from t_graph
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2020-03-18 Berk HessRemove use of graph in do_force()
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2020-03-18 Berk HessUse WholeMoleculeTransform for orires and epsilon-surface
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2020-03-18 Berk HessAdd WholeMoleculeTransform class
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2020-03-17 Berk HessConvert t_graph to C++
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2020-03-17 Berk HessDisable Ewald dipole correction without DD
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2020-03-13 Berk HessAdd tests for Ewald surface terms
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2020-03-11 Berk HessAdd tests for graph
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2020-03-10 Berk HessFix type in range and add tests
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2020-03-07 Berk HessMake shake work without graph
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2020-03-05 Berk HessAdd InteractionDefinitions
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2020-03-02 Berk HessFix center of mass motion removal with frozen atoms
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2020-03-02 Berk HessFix grompp unbound atom check
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2020-03-02 Berk HessFix nrdf with partial COMM removal
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2020-03-02 Berk HessFix too small pairlist buffer on Intel GPUs
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2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have...
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2020-02-15 Berk HessRemove 1 pulse DD request
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2020-02-05 Berk HessActually fix PME forces with FE without perturbed q/LJ
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2020-02-04 Berk HessActually fix PME forces with FE without perturbed q/LJ
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2020-01-23 Berk HessFix DD rank count prime check
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2020-01-22 Berk HessMinor cleanup in constraint and shellfc code
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