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.