do_dssp works incorrectly with unknown residues - Redmine #2599
Archive from user: Boris Timofeev
The current realization of do_dssp correctly works only with standard
amino acids residues.
If in the studied protein unknown residues meet, dssp programm ignores
them,
whereas gromacs considers them hydrophilic, and besides, indexation of
resudues is broken.
My improuvements also ignores unknown residues, but the result turns out
incomplete whereas Gromacs yields incorrect result.
Additionally, the file transfer to dssp programm through pipe
eliminating need of repeated creation and removal of files.
(from redmine: issue id 2599, created on 2018-08-07 by gmxdefault, closed on 2018-12-10)
- Changesets:
- Revision 61051bf0 on 2018-12-06T16:02:15Z:
Updates to do_dssp
As posted by Boris Timofeev on redmine, do_dssp has been
broken before when encountering unknown residues.
This fixes the behaviour.
Refs #2599
Change-Id: I16f09ed33cf86c699a2667d101740ce0fc2c0919- Uploads: