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anonymous_9004037

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 for analysis of electrostatic-related molecular properties. Why H++

If this is your first time using H++, please read the FAQ carefully.

H++ in more detail. Citations

Please report problems to the H++ team: ramu@vt.edu

NEWS:

7/2015 - Most common ions can now be retained for pK calculations and will be included in the output topology/parameter and coordinate files. See FAQ for details.

7/2015 - H++ now uses the latest version of AmberTools and Amber force field parameters: AmberTools 15 using ff14SB force field parameters for proteins. with OL3 modifications for RNA, and OL1+OL4 modifications for DNA. See FAQ for details.

7/2015 - Water model option for solvent box. When generating an explicit solvent box, you can now select between two types of water models: OPC, a highly accurate 4-point water model, and TIP3P, the traditional 3-point water model. See [Izadi et. al., 2015, J Phys Chem Lett, 5(21), 3863-3871] for additional information on OPC.

5/2013 - The accuracy table for H++ has been updated to reflect a correction to experimental data used for comparison. The RMS error in calculated pK relative to experimental values is 1.0 pK units for a set of 23 protein structures with a total of 201 titratable groups. Refer to this link for more details.

NOTE: Current AMBER force fields in use: ff14SB force field parameters for proteins. with OL3 modifications for RNA, and OL1+OL4 modifications for DNA. See FAQ for details.