Change units in electrostatics script to nm #36
Merged
Conversation
This file contains 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
added 2 commits
January 17, 2025 14:23
This also changes the created surface somewhat, because the msms resolution is not equivalent. Overall, the results are similar and the created surface looks somewhat smoother.
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Outdated suggestions cannot be applied.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.
Until now, the units were inconsistent: The hydrophobicity script uses nm as input, while the electrostatics script uses Angstrom. This changes the electrostatics script to also use nm. This means that all numerical outputs are changed by 10/100/1000, depending on the unit.
This also changes the created surfaces somewhat, because the msms resolution is not equivalent. Overall, the results are similar and the created surface looks somewhat smoother.