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

Implement dipole moment in GFN-FF #869

Merged
merged 9 commits into from
Sep 20, 2023
Merged

Implement dipole moment in GFN-FF #869

merged 9 commits into from
Sep 20, 2023

Conversation

Thomas3R
Copy link
Contributor

The GFN-FF force field is now able to calculate dipole moments from EEQ charges and atom positions.

@Thomas3R Thomas3R requested a review from MtoLStoN September 20, 2023 08:50
@Thomas3R Thomas3R merged commit 093096d into grimme-lab:main Sep 20, 2023
11 checks passed
Albkat
Albkat reviewed Sep 20, 2023
View reviewed changes
Copy link
Member

@Albkat Albkat left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Do you plan to extend gfnff_property routine in the future? Otherwise, this seems redundant to me.

gorges97 pushed a commit to gorges97/xtb that referenced this pull request Mar 27, 2024
@Thomas3R @gorges97
Implement dipole moment in GFN-FF (grimme-lab#869)
11f2a11 
* uses EEQ charges and atom positions

Signed-off-by: Johannes Gorges <58849467+gorges97@users.noreply.github.com>
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@Albkat Albkat Albkat left review comments

@MtoLStoN MtoLStoN MtoLStoN approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@Thomas3R @MtoLStoN @Albkat