Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Check if masses in OpenMM are canonical or edited a la HMR #888

Open
mattwthompson opened this issue Feb 7, 2024 · 2 comments
Open

Check if masses in OpenMM are canonical or edited a la HMR #888

mattwthompson opened this issue Feb 7, 2024 · 2 comments
Labels

Comments

@mattwthompson
Copy link
Member

@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)

@mrshirts
Copy link
Contributor

mrshirts commented Feb 7, 2024

Maybe it should send a warning that the masses don't look right, rather than erroring and stopping?

@mrshirts
Copy link
Contributor

mrshirts commented Feb 7, 2024

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

2 participants