Skip to content

Known problems

keitaroyam edited this page Jan 3, 2026 · 17 revisions

See also issues.

  • automatic update of links (see #25)
  • Wrong NR5/NR6 atom types that should be NR15/NR16 (7k+ entries)
  • chi* torsion names should be used for nonstandard amino acids including MSE
  • torsion angle default sigma for sp2_sp2 may be too large (particularly chi5 of ARG)
  • need information about deuterium containing monomers that were deleted #6 (monomer aliases?)
  • peptide should define C-CA-N-H torsion, but some use different atoms instead of C (e.g. BP5), which will cause distorted H geometry (when linked)
  • radical and H related issues, e.g. DKE/RFQ/NO/XX2 (not handled in #50)
  • carboranes
  • acedrg cannot handle 202 2FK

Clone this wiki locally