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Amber-MD / cpptraj Public

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Improve atom mapping between chiral centers#1111

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drroe merged 11 commits intoAmber-MD:masterAmber-MD/cpptraj:masterfrom drroe:atommap.chiraldrroe/cpptraj:atommap.chiralCopy head branch name to clipboard

Oct 22, 2024

+183-41

Conversation Commits11 (11)Checks Files changed

Commits

Commits on Oct 21, 2024

New method of mapping atoms bonded to chiral atoms when there are 4
drroe
committed

Commits on Oct 22, 2024

Make chiral improper cutoff a class variable
drroe
committed
Separate out case where chiral centers only have one unmapped atom each
drroe
committed
Use map_atoms
drroe
committed
Remove old 1 to 1 chiral map code
drroe
committed
Warn about large deltas when mapping based on chiral sign
drroe
committed
Add function to set chiral improper cut. Use forward declare.
drroe
committed
Add chiralimpcut keyword
drroe
committed
Version 6.29.5. Revision bump for new chiral map code and addition of
drroe
committed
Add chiralimpcut keyword to manual.
drroe
committed
Update manual pdf
drroe
committed

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