This software (ZPRED) has been experimentally validated and accompanies the journal article that can be found here: https://doi.org/10.1021/acs.langmuir.0c02031
ZPRED is a driver program in that it automates the use of various software components to compute the electrokinetic (or zeta) potential of a macromolecule. Thus, successful implementation of ZPRED requires that all software components are installed correctly.
To use ZPRED, it is necessary to specify solution conditions (solvent, temperature, ion concentrations, etc.) along with providing a structure or ensemble of molecular structures. Together this information is used to model the collection of solvation layers around the molecule (i.e. the electric double layer) and capture the average electric potential at the molecule's predicted solvation edge.
Either .pdb and .pqr file formats can be input for structures.