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
@mrshirts brings up a good point here, which I had not considered earlier. Interchange.from_openmm should make an effort to check that masses line up with elements. (I haven't had my coffee yet so I haven't thought of what sort of cases should be errors; I figure that something which appears to have had HMR applied should not error out, but also cannot have the non-canonical masses.)
There might not be a "true" mass, people might be doing an simulation looking at isotropic effects, seeing the difference of kinetics in O16 vs O18 water.
@mrshirts brings up a good point here, which I had not considered earlier.
Interchange.from_openmm
should make an effort to check that masses line up with elements. (I haven't had my coffee yet so I haven't thought of what sort of cases should be errors; I figure that something which appears to have had HMR applied should not error out, but also cannot have the non-canonical masses.)Originally posted by @mrshirts in #742 (comment)
The text was updated successfully, but these errors were encountered: