Expanded search for improper_types #665
Merged
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Outdated suggestions cannot be applied.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.
For an improper, if we are to consider atom1 as the central atom, then the order of atom2/atom3/atom3 really doesn't matter when it comes to finding a matching type from the forcefield. In #644, when testing on a system with impropers, I found that we were only trying to find a potential match using two possibilities, while there should have been 6. This PR is an attempt to fix that.
Previously, the following code would error out:
With this branch, we are able to find the correct parameters for improper based on the central atom regardless of how the rest of the atoms are ordered.