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

Use masses defined in the forcefield XMLs instead of common elemental mass for atomistic systems #426

Open
justinGilmer opened this issue Jun 18, 2021 · 1 comment

Comments

@justinGilmer
Copy link
Contributor

Describe the behavior you would like added to Foyer
We should be able to use an atomistic forcefield and define masses to use in the forcefield XML file for foyer to use.

Describe the solution you'd like
This is the current behavior for non-elemental beads, but it would be useful for users so we always know which mass is being used instead of relying on some underlying inference.

@daico007
Copy link
Member

seconded

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

No branches or pull requests

2 participants