Add DNA.OL24 - #452
Open
epretti wants to merge 1 commit into
Open
Conversation
|
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #452 +/- ##
=======================================
Coverage 84.48% 84.48%
=======================================
Files 5 5
Lines 799 799
=======================================
Hits 675 675
Misses 124 124 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Adds DNA.OL24 now that it is included in the main AmberTools distribution.
Note that it was necessary to create a custom leaprc for the conversion. First, since there are some trailing lines in the .lib file that confuse ParmEd, a fixed version has to be loaded. Second, because the leaprc distributed with Amber loads parameters from ff14SB, it was necessary to include the appropriate leaprc inline and remove the unwanted .lib file imports. As a consequence, the conversion uses this patched leaprc, and the validation uses the original leaprc.