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

Possible unsupported residue names in CHARMM (.rtf) #253

Closed
rwxayheee opened this issue Nov 19, 2024 · 1 comment
Closed

Possible unsupported residue names in CHARMM (.rtf) #253

rwxayheee opened this issue Nov 19, 2024 · 1 comment
Assignees

Comments

@rwxayheee
Copy link
Contributor

rwxayheee commented Nov 19, 2024

The default templates have residue names and disambiguation based on Amber. This can be inconsistent with Gromacs or Schrodinger.

For example, RNA structure prepared from Schrodinger with older CHARMM force field (???) has A,U,C,G as RA,RU,RC,RG (source: https://userguide.mdanalysis.org/1.1.1/standard_selections.html). These will cause an error saying ligand does not exist and cannot be fetched from CCD.

These inconsistencies need some further investigation. Some useful configurations can be prepared for Amber, Gromacs, and Schrodinger. At the moment, it's possible to edit the ambiguous dict as a quick walkaround.

@rwxayheee rwxayheee self-assigned this Nov 28, 2024
@rwxayheee rwxayheee changed the title Possible unsupported residue names in Gromacs (.rtf) or from Schrodinger Possible unsupported residue names in Gromacs (.rtf) Nov 28, 2024
@rwxayheee rwxayheee changed the title Possible unsupported residue names in Gromacs (.rtf) Possible unsupported residue names in CHARMM (.rtf) Nov 28, 2024
@rwxayheee
Copy link
Contributor Author

fixed in #256

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