H++ allows both experts and novices to quickly obtain estimates of pKs as well as other related characteristics of bio-molecules such as isoelectric points, titration curves, and energies of protonation microstates.
H++ (http://biophysics.cs.vt.edu/H++/) is an automated system that computes pK values of ionizable groups in macromolecules and adds missing hydrogen atoms according to the specified pH of the environment. Given a (PDB) structure file on input, H++ outputs the completed structure in several common formats (PDB, PQR, AMBER inpcrd/prmtop) and provides a set of tools useful for analysis of electrostatic-related molecular properties.
