changes.mady.by.user Jeffrey Wagner
Saved on May 11, 2022
...
Matt Thompson
Jeffrey Wagner
Hyesu Jang
Item
Notes
method unavailable on electrostaticshandler
method
electrostaticshandler
Turned out to be an offtk-interchange incompatibility. MT advised HJ to pip install new interchange release. Probably resolved?
Loading PDBs using OE and then from_openeye
(at least some formal charges and bond orders are all set, but 75% of bonds are unrecognized by FF)
HJ sent JW reproducing cases, JW will debug
Loading PDBs directly using from_polymer_pdb
(All of them fail with unassigned node assertions)