Adds Drew-Dickerson DNA dodecamer test system (#223) Bugfix and optimization to ContextCache (#235) Compress serialized ThermodynamicState strings for speed and size (#232) Backwards compatible with uncompressed serialized ThermodynamicState
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
New features Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemica...
A repo that includes all the data for the 'Fitting quantum machine learning potentials to experiment...
BREAKS API: Renamed AlchemicalFactory to AbsoluteAlchemicalFactory (#206) Major optimizations of The...
New Features: LangevinIntegrator now sets measure_heat=False by default for increased performance (...
Full feature API for setting up, running, and analyzing experiments Supports new generalized MCMC mo...
This release helps reduce the initial file sizes of your analysis files by compressing the objects t...
New features: Add AbsoluteAlchemicalFactory support for all GB models (#250) Added forces and force...
In this release: Fix pickling of CompoundThermodynamicState (#284). Add missing term to OBC2 GB alc...
Features added by this release Automatic Alchemical Path Determination (#726) Langevin Splitting In...
Allow users to specify options for openmmtools.alchemy.AbsoluteAlchemicalFactory in the YAML file. I...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
This release includes the following features: Storage Interface module with automatic disk IO handl...
Features Added this Release PDB Mutations can now be specified in the molecules header under pdbfix...
New features Add a WaterCluster testsystem (#322) Add exact treatment of PME electrostatics in alch...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
New features Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemica...
A repo that includes all the data for the 'Fitting quantum machine learning potentials to experiment...
BREAKS API: Renamed AlchemicalFactory to AbsoluteAlchemicalFactory (#206) Major optimizations of The...
New Features: LangevinIntegrator now sets measure_heat=False by default for increased performance (...
Full feature API for setting up, running, and analyzing experiments Supports new generalized MCMC mo...
This release helps reduce the initial file sizes of your analysis files by compressing the objects t...
New features: Add AbsoluteAlchemicalFactory support for all GB models (#250) Added forces and force...
In this release: Fix pickling of CompoundThermodynamicState (#284). Add missing term to OBC2 GB alc...
Features added by this release Automatic Alchemical Path Determination (#726) Langevin Splitting In...
Allow users to specify options for openmmtools.alchemy.AbsoluteAlchemicalFactory in the YAML file. I...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
This release includes the following features: Storage Interface module with automatic disk IO handl...
Features Added this Release PDB Mutations can now be specified in the molecules header under pdbfix...
New features Add a WaterCluster testsystem (#322) Add exact treatment of PME electrostatics in alch...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
New features Added support in AbsoluteAlchemicalFactory for handling multiple independent alchemica...
A repo that includes all the data for the 'Fitting quantum machine learning potentials to experiment...
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