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

Add example/cookbook/tutorial demonstrating ways to create/modify a ForceField #19

Open
mattwthompson opened this issue Jul 10, 2023 · 0 comments

Comments

@mattwthompson
Copy link
Member

Off the top of my head, one can

  • Write a bunch of OFFXML files/snippets
  • Add handlers and/or parameters via objects
  • Add handlers and/or parameters via kwarg/dict blobs
  • Do any combination of the above, appending to an existing force field(s) on-the-fly
  • Creating custom parameters, but only appending to an existing force field after all are created

There's a lot here to communicate, and I don't think there's a central location that shows each of these routes side-by-side. I find creating custom parameters somewhat confusing, still, after years of mucking around in this.

An existing example touches on this but does not serve the purpose I'm after, which in plain English is "I don't want to explain this in a more involved example - I want to link to an example that shows how to do this without added complications."

This would fall under the toolkit's domain - feel free to transfer this issue if desired.

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

1 participant