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

Miscellaneous improvements to 'makestructure', 'dssp', 'change', and 'bonds'; small DSSP fix. #811

Merged
merged 40 commits into from
Apr 22, 2020

Conversation

drroe
Copy link
Contributor

@drroe drroe commented Apr 22, 2020

  • Add [refvalsout <file>] and [founddihout <file>] keywords to makestructure ref; makes for easier debugging.
  • Add namesg <S name> keyword to dssp to identify potential disulfide bridges. DSSP will skip these when looking for next/previous residue by bonding.
  • In dssp, residues that have none of the DSSP atoms selected (C, CA, N, O, H) are now skipped. This avoids nonsense assignments. FtuFabI assignment test output updated (properly ignoring the TCS and NDP residues).
  • Add change removebonds to allow removal of bonds from an atom, or removal of bonds between specific atoms. Can also write which bonds are removed to a file.
change removebonds <mask1> [<mask2>] [out <file>]
  • Add nointrares keyword to bonds command to skip intra-residue bonds; useful when all you want to know is connectivity.
  • Charmm histidine residue naming now recognized when converting to single-character residue names.

drroe added 30 commits April 15, 2020 15:06
…f COORDS. Currently only looks for disulfides.
…rd structures or structures where bond information has been incorrectly assigned (e.g. some PDBs) the old code was sometimes finding dihedrals it shouldnt have.
…owed when looking for previous/next residues.
@drroe drroe self-assigned this Apr 22, 2020
@drroe drroe merged commit 0ab6d6d into Amber-MD:master Apr 22, 2020
@drroe drroe deleted the debug branch April 22, 2020 20:51
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant