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OpenFreeEnergy
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feflow
Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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[WIP] update for OFE 1.0rc0
#33
Closed
IAlibay
closed
7 months ago
IAlibay
commented
8 months ago
Fixes #31 Depends on #24
TODO:
[ ] Fix IntegratorSettings - needed for 1.0 compatibility
[ ] Make a new integrator settings class for NEQ integrator
[ ] Fix partial charge generation - not needed for 1.0 compatibility
[ ] Use OpenFF partial charge generator method to allow for partial charge generation choices
[ ] Fix solvation settings - needed for 1.0 compatibility
[ ]
should
be just an import replacement
[ ] Deal with mapping changes - needed for 1.0 compatibility
[ ] SIngle mapping validation
[ ] Make sure everything is now a list rather than a dictionary
[ ] Remove dependency on "ligand" dictionary entry in mapping
[ ] Making protocols inputs to units - not needed for 1.0 compatibility
[ ] Replaces settings as an input - allows for better settings migration
ijpulidos
commented
7 months ago
Closing. Superseded by #38
Fixes #31 Depends on #24
TODO: