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.