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.

Sign up for GitHub

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

Jump to bottom

Infer extra AtomType attributes using ForceField while converting from parmed #597

Open
umesh-timalsina opened this issue Sep 23, 2021 · 0 comments
Open

Infer extra AtomType attributes using ForceField while converting from parmed #597

umesh-timalsina opened this issue Sep 23, 2021 · 0 comments
Assignees
@umesh-timalsina
Labels
best-practice core feature

Comments

@umesh-timalsina
Copy link
Member

While converting from parmed, it might be nice to include extra attributes for gmso.AtomType object using a forcefield reference.

Key things we are looking for are:

  1. smarts definition
  2. overrides info
  3. description if available
@umesh-timalsina umesh-timalsina changed the title Infer extra atom_type attribute using ForceField while converting from parmed Infer extra AtomType attributes using ForceField while converting from parmed Sep 23, 2021
@umesh-timalsina umesh-timalsina self-assigned this Sep 23, 2021
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@umesh-timalsina umesh-timalsina

Labels
best-practice core feature
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@umesh-timalsina