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

Custom elements #7

Open
ahy3nz opened this issue Jul 16, 2019 · 0 comments
Open

Custom elements #7

ahy3nz opened this issue Jul 16, 2019 · 0 comments

Comments

@ahy3nz
Copy link
Contributor

ahy3nz commented Jul 16, 2019

Opening this issue up to anyone else. The idea is to construct mbuild particles _particleName with the underscore in order to denote "custom elements". Then a foyer ff xml could be used, with atomtype lines including def="[_particleName]". Could be good for coarse-grained systems.

In technical detail, this sort of underscore-custom-element mechanism is important if we need to generate a parametrized pmd.Structure via mb.Compound and foyer.Forcefield
This was referenced Jul 18, 2019
Closed
Merged
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
1 participant
@ahy3nz