This release now uses exact PME via the new offset feature from OpenMM 7.3 (https://github.com/pandegroup/openmm/pull/2105) and updates the CDK2 example to use SAMS by default
Fix bug in FIRE minimizer logging Fix Cray environment variables Make tests more robust to undersamp...
Highlights: Support for new pymbar 4 branch. Gentle equilibration utility function. Support for new...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
Major change in this release is the addition of the fah_perses_generator.py, which prepares files ne...
CI improvements: PR #736 #739 #751 #761 #763 Refactoring: PR #768 #773 #775 #786 Bug Fixes: PR #744 ...
New features Add GlobalParameterFunction that allows to enslave a GlobalParameter to an arbitrary f...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
This release includes the following features: Storage Interface module with automatic disk IO handl...
This release includes updates to the Langevin integrators with variable splitting schemes, such as B...
Added an experimental feature that allows --status to be provided with yank script invocations to em...
What's Changed More streamlined context caches usage by @ijpulidos in https://github.com/choderalab...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release extends some of the systems in openmmtools.testsystems to allow multiple CustomGBForce-...
This release allows for the 'geometry' keyword criteria which fixes the bug whereby ligands were bei...
What's Changed Stop uploading coverage reports on nightly CI runs by @mikemhenry in https://github....
Fix bug in FIRE minimizer logging Fix Cray environment variables Make tests more robust to undersamp...
Highlights: Support for new pymbar 4 branch. Gentle equilibration utility function. Support for new...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...
Major change in this release is the addition of the fah_perses_generator.py, which prepares files ne...
CI improvements: PR #736 #739 #751 #761 #763 Refactoring: PR #768 #773 #775 #786 Bug Fixes: PR #744 ...
New features Add GlobalParameterFunction that allows to enslave a GlobalParameter to an arbitrary f...
Adding yaml options for atom and bond mappings for more flexibility Separating AtomMapper function f...
This release includes the following features: Storage Interface module with automatic disk IO handl...
This release includes updates to the Langevin integrators with variable splitting schemes, such as B...
Added an experimental feature that allows --status to be provided with yank script invocations to em...
What's Changed More streamlined context caches usage by @ijpulidos in https://github.com/choderalab...
What's Changed Fix NaN-catching text in MultiStateSampler by @dwhswenson in https://github.com/chod...
This release extends some of the systems in openmmtools.testsystems to allow multiple CustomGBForce-...
This release allows for the 'geometry' keyword criteria which fixes the bug whereby ligands were bei...
What's Changed Stop uploading coverage reports on nightly CI runs by @mikemhenry in https://github....
Fix bug in FIRE minimizer logging Fix Cray environment variables Make tests more robust to undersamp...
Highlights: Support for new pymbar 4 branch. Gentle equilibration utility function. Support for new...
Added protein mutation functionality Better and faster validation checks with CUDA-double precision ...