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

HOOMD Forcefield compatibility issues #767

Open
CalCraven opened this issue Sep 21, 2023 · 0 comments
Open

HOOMD Forcefield compatibility issues #767

CalCraven opened this issue Sep 21, 2023 · 0 comments

Comments

@CalCraven
Copy link
Contributor

HOOMD writer in GMSO is incompatible with forcefields that parameterize connections by a mix of types and classes.

Bug Report:

The majority of the forcefields we have in the ecosystem define the connection types by a set of classes that makes up their components. However, we technically do support defining the connection by types as well, to give users flexibility to define a dihedral specifically while generally defining other connections by their classes (see this PR discussion for more details). This can cause confusion when identifying unique sets of connection_types by a string that makes up the 4 members; there needs to be some flexibility to write by either atomtype or atomclass.

This issue will need to be tested by adding a forcefield that behaves this way. Something such as

DihedralType = class1, class2, class3, class4 
AngleType = type1, type2, type3

I think we also need some more specificity of how to define a forcefield i.e., is it acceptable to write an bondtype as:
BondType = class1, type2

I believe the plan will be to address this in the coming months

TLDR; to_hoomd_snapshot and to_hoomd_forces will not work if your topology is defined in such a way as to be have both type and class definitions for connections.

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