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Release v2.4.4

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@github-actions github-actions released this 28 Apr 20:57
· 70 commits to main since this release
  • bugfix: graft alignment VMD selections produced zero atoms for all grafts in structures where native glycan resids were renumbered by the narrow convention; the N-point alignment code introduced in v2.3.0 used post-renumbering resids from G.residues instead of the original shortcode resids (G.target_root / G.target_partners); since $m4 is the raw source PDB which has not yet been renumbered at the time graft alignment runs in the Tcl script, the selections must use the original PDB resids; reverted to the pre-v2.3.0 approach of using G.target_root and G.target_partners directly, generalized to N alignment points
  • bugfix: terminus-management patches (NTER, CTER, GLYP, PROP, ACE, CNEU, etc.) and their pestifer undo-counterparts (XCTR, XNTR, XGLP, XPRP) recorded in REMARKS patch lines of a continuation PSF were being re-propagated into the next psfgen script as generic patches; CTER/NTER loop-boundary records were emitted as last/first segment directives (applying to the wrong, segment-terminal residues), while XCTR/XNTR records were emitted as standalone patch commands against residues whose C=O / N-HN bonds had never been removed, producing duplicate bonds and a degenerate C O C angle that NAMD cannot parameterize; fixed by filtering all terminus-management and undo patches out of PSFContents.generic_patches