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 'rescut' and 'bondoffset' keywords to 'prepareforleap' #1101

Merged
merged 9 commits into from
Sep 3, 2024

Conversation

drroe
Copy link
Contributor

@drroe drroe commented Sep 3, 2024

Version 6.29.2.

Gives the user more flexibility by adding 2 new keywords to prepareforleap related to missing linkages search:

[rescut <residue cutoff>] Initial distance cutoff (default 8 Ang.) for residue center to residue center distance when looking for missing sugar linkages.

[bondoffset <offset>] Offset (default 0.2 Ang.) to add to “ideal” bond distances when looking for missing sugar linkages. Can be increased to accommodate distorted structures.

Also improve the missing linkage search under the hood by using residue center distances instead of residue first atom distances, which works better for somewhat distorted structures. Updates the manual.

I'm also adding a helper script in the doc subdirectory that should make it easier to update the PDFs of the manuals.

@drroe drroe added the New keywords New keywords for existing commands. label Sep 3, 2024
@drroe drroe self-assigned this Sep 3, 2024
@drroe drroe merged commit 8ea1cef into Amber-MD:master Sep 3, 2024
12 of 13 checks passed
@drroe drroe deleted the fix.prepareforleap.hasglycam branch September 3, 2024 19:57
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
New keywords New keywords for existing commands.
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant