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

PDBFile vendor no longer matches behaviour of OpenMM 8.2 #410

Open

IAlibay opened this issue Nov 18, 2024 · 0 comments

Member

IAlibay commented Nov 18, 2024

OpenMM 8.2 now includes formal charges when writing PDBs with PDBFile. This differs from the current PDBFile vendor.

We should update our vendored files to match OpenMM behaviour.

Ideally we should also port all the tests from OpenMM upstream since those don't seem to be present.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment