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.