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.