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

abcg2 partial charges calculation method in acpype #129

Open
yel21 opened this issue Jan 7, 2025 · 1 comment
Open

abcg2 partial charges calculation method in acpype #129

yel21 opened this issue Jan 7, 2025 · 1 comment

Comments

@yel21
Copy link

yel21 commented Jan 7, 2025

Dear Sirs,

AmberTools24 has been added with a new partial charge calculation method (ABCG2), which is recommended for the GAFF2 force field. Could you please add the ability to use this calculation method to the acpype?

Best regards,
Victor
@alanwilter
Copy link
Owner

Thanks for that. Now I need to find time to look into this... Don't hold your breath.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@alanwilter @yel21