This update enables resetting the work, and other statistics of the ExternalPerturbationLangevinIntegrator by setting the first_step global variable to 0
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
0.23.0 - latest numba support and real time stats enhancements Please note that there is an API brea...
Bugfix Fix issue where if None was used for online_analysis_interval an error would be thrown by @m...
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* cl...
Fixed a bug in GHMCIntegrator where updateContextState() was not being called Improvements to GHMCIn...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release includes updates to the Langevin integrators with variable splitting schemes, such as B...
In this release: Fix pickling of CompoundThermodynamicState (#284). Add missing term to OBC2 GB alc...
New Features: LangevinIntegrator now sets measure_heat=False by default for increased performance (...
This release includes the following features: Storage Interface module with automatic disk IO handl...
Major changes Overhaul of LangevinIntegrator and subclasses to better support nonequilibrium integr...
This is a bugfix maintenance release featuring the following changes: Add option to use alternate l...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
New features Add ability for SamplerState to read new OpenMM CustomCVForce variables from the Conte...
Highlights: Support for new pymbar 4 branch. Gentle equilibration utility function. Support for new...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
0.23.0 - latest numba support and real time stats enhancements Please note that there is an API brea...
Bugfix Fix issue where if None was used for online_analysis_interval an error would be thrown by @m...
0.18.1 - Bugfix release This is a minor bugfix release. New features Improvements for HostGuest* cl...
Fixed a bug in GHMCIntegrator where updateContextState() was not being called Improvements to GHMCIn...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release includes updates to the Langevin integrators with variable splitting schemes, such as B...
In this release: Fix pickling of CompoundThermodynamicState (#284). Add missing term to OBC2 GB alc...
New Features: LangevinIntegrator now sets measure_heat=False by default for increased performance (...
This release includes the following features: Storage Interface module with automatic disk IO handl...
Major changes Overhaul of LangevinIntegrator and subclasses to better support nonequilibrium integr...
This is a bugfix maintenance release featuring the following changes: Add option to use alternate l...
What's Changed Catch LennardJonesGenerator made NB functions. by @Lnaden in https://github.com/chod...
New features Add ability for SamplerState to read new OpenMM CustomCVForce variables from the Conte...
Highlights: Support for new pymbar 4 branch. Gentle equilibration utility function. Support for new...
Bugfixes Bug in statistical inefficiency computation where self.max_n_iterations wasn't being used ...
0.23.0 - latest numba support and real time stats enhancements Please note that there is an API brea...
Bugfix Fix issue where if None was used for online_analysis_interval an error would be thrown by @m...
DOI
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