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.