AFITT-CL 2.3.0

July 2013

Other

Note: Last release for SUSE Linux Enterprise 10.

WRITEDICT

  • Hydrogen naming is now consistent with RSCB standards.
  • added -prefix flag for controlling report and logging generation

FLYNN

  • Optimization fixes for molecules with high strain.
  • Better default ligand density location.
  • Optional PM3 and AM1 ligand minimization (see the -ff flag).
  • Fixed symmetry operations on cubic lattices.
  • added -prefix flag for controlling report and logging generation.

COOT Integration

  • Better error message when the ligand and protein are set to the same coordinates
  • Added ability to choose both chain id and residue name for the fit ligand.