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

cmdata: implement group selection #194

Open
carlocamilloni opened this issue Jun 28, 2023 · 1 comment
Open

cmdata: implement group selection #194

carlocamilloni opened this issue Jun 28, 2023 · 1 comment
Assignees
Labels
enhancement New feature or request

Comments

@carlocamilloni
Copy link
Member

if you have a tpr with more molecules (eg solvent) and try to select only protein it hangs or fail

@carlocamilloni carlocamilloni added bug Something isn't working enhancement New feature or request labels Oct 14, 2023
@carlocamilloni carlocamilloni removed the bug Something isn't working label Mar 27, 2024
@carlocamilloni
Copy link
Member Author

with the new cmdata group selection is not included so does not give errors. If we want to implement it I think it should only focus on giving the possibility to select subset of molecules and not subset of atoms, otherwise the output interpretation by make_mat could become too complicated

@carlocamilloni carlocamilloni changed the title cmdata: group selection does not work yet cmdata: implement group selection Mar 27, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement New feature or request
Projects
None yet
Development

No branches or pull requests

2 participants