PDB2PQR 1.0.2 (2005-12)
New features
- Added ability for users to add their own forcefield files. This should be particularly useful for HETATMs.
- Added sdens keyword to inputgen.py to make PDB2PQR compatibile with APBS 0.4.0.
- Added a new examples directory with a basic runthrough on how to use the various features in PDB2PQR.
Bug fixes
- Fixed a bug that was unable to handle N-Terminal PRO residues with hydrogens already present.
- Fixed two instances in the PropKa routines where warnings were improperly handled due to a misspelling.
- Fixed instance where chain IDs were unable to be assigned to proteins with more than 26 chains.