Feature linear harmonics #130
Open
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Add Linearized Potential Types
Add Linearized Potential Energy Functions
Add smirnoff converters for linearized potentials
- Provide only functions for computing the energy with linearised harmonic terms, and leave the user to convert harmonic terms - Remove linearised proper and improper code - Remove related functions in `smee/converters`, since there are no linearised SMIRNOFF handlers and this is an internal detail - Add tests
Author
|
(The failing tests are fixed by #129) |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Description
This allows the internal evaluation of linearised bond and angle terms. See https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.23897? for a discussion and use in e.g. https://pubs.rsc.org/en/content/articlehtml/2014/gg/d4sc00690a. This is based on #128 but I've removed some code and added tests to give the minimal required changes for our current fitting projects. I've changed #128 to:
smee/converters, since there are no linearised SMIRNOFF handlersHappy to add more documentation on how to use this if needed. Thanks!
Status