You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
The API can be massaged to modify partial charges after system creation (like Interchange.from_smirnoff) but this is not documented and likely unsafe without much familiarity with Interchange internals.
Some sort of example/cookbook would be useful, in particular nudging users towards how to do it right and what pitfalls to avoid
The text was updated successfully, but these errors were encountered:
Short version
The API can be massaged to modify partial charges after system creation (like
Interchange.from_smirnoff
) but this is not documented and likely unsafe without much familiarity with Interchange internals.Some sort of example/cookbook would be useful, in particular nudging users towards how to do it right and what pitfalls to avoid
The text was updated successfully, but these errors were encountered: