PDB2PQR 1.7.1 (2011-08)

New features

  • Switched Opal service urls from sccne.wustl.edu to NBCR.
  • Added more JMol controls for visualization, JMol code and applets provided by Bob Hanson.
  • Changed default forcefield to PARSE in web interface.

Bug fixes

  • Fixed crash when opal returns an error.
  • Fixed specific combinations of command-line arguments causing pdb2pqr.py to crash.
  • Fixed opal job failing when filenames have spaces or dashs.
  • Fixed gap in backbone causing irrationally placed hydrogens.
  • Fixed crash when too many fixes are needed when setting termini.
  • Corrected web and command line error handling in many cases.
  • Fixed --username command line option.
  • Fixed ambiguous user created forcefield and name handling. Now --username is required if --userff is used.
  • Fixed querystatus.py not redirecting to generated error page.