Published June 26, 2022
| Version 0.10.1
Software
Open
Perses
Description
0.10.1 - Release
Bugfix release.
Bugfixes- Bug when trying to use the new
RESTCapableHybridTopologyFactory
in the small molecule pipeline -- fixed by not specifying a protocol, hence allowing theHybridCompatibilityMixin
object to automatically handle it. Issue #1039 (PR #1045) - Bug in
create_endstates_from_real_systems()
-- fixed by setting the global parameters for valence forces to the appropriate endstate. Also added tyk2 transformation test. Issue #1041 (PR #1050). - Bug in the
RESTCapableHybridTopologyFactory
lifting expression -- fixed by separating the cutoff distance from the lifting distance. (PR #1046) - Fix bug in
RelativeFEPSetup
that prevents user from controlling the padding when solvating for solvent phase calculations. (PR #1053) - Bug in
test_unsampled_endstate_energies_GPU
andtest_RESTCapableHybridTopologyFactory_energies_GPU
-- fixed by removing unit-lessrest_radius
argument and using default instead. (PR #1057)
- Add flag
transform_waters_into_ions_for_charge_changes
for disabling the introduction of a counterion for charge changing transformations. Issue #1004 (PR #1030) - Perses output yaml file now adds timestamp and ligands names information (for old and new ligands). Issue #998 (PR #1052).
- Protein mutation repex internal consistency tests to ensure convergence. So far only testing neutral transformations. Issue #1044 (PR #1054).
Notes
Files
choderalab/perses-0.10.1.zip
Files
(43.7 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/choderalab/perses/tree/0.10.1 (URL)