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

Add fixed bonds and angles variable/info to xml files, and LJ/could short-range cutoffs? #590

Open
bc118 opened this issue Sep 2, 2021 · 2 comments

Comments

@bc118
Copy link
Contributor

bc118 commented Sep 2, 2021

A summary of the question or discussion topic.

Since we are adding mixing rules to the foyer XML files, do we also want to add fixed bonds and angles variable/info to XML files, designed tail corrections, and LJ/could short-range cutoffs?

For example, some of the TraPPE FF linear molecules have are semi-flexible (fixed bonds, but not fixed angles). While some of the rings are either totally fixed or totally flexible, depending on who fits the FFs.

This is not an urgent task, but it may help minimize user differences in some cases.

@bc118
Copy link
Contributor Author

bc118 commented Sep 2, 2021

Copying @rsdefever comment over as well from this same issue in foyer.

"In GMSO I have created a FixedBondPotential and FixedAnglePotential as part of my draft PR for the Cassandra MCF writer. https://github.com/mosdef-hub/gmso/pull/560/files"

@bc118
Copy link
Contributor Author

bc118 commented Sep 2, 2021

In our development call today, we concluded that making the fixed bonds and angles as a bool at the bond and angle level makes the most sense. This means adding an additional attribute to the force field XML files, "fixed_bond"=True/False, "fixed_angle"=True/False (or similar ... ), at the same level as the bond and angle K-constants, bond lengths, and angle degrees.

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