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APBS‎ > ‎User guide‎ > ‎Running APBS‎ > ‎Input files‎ > ‎

ELEC input file section

The ELEC block of an APBS input file is used for polar solvation (electrostatics) calculations and has the following syntax:
    ELEC [ name {id} ]
        {type}
        {keywords...}
    END

where the indentation and linefeeds are included for clarity; only whitespace is needed in the input file.  The {id} tag allows the user to name ELEC blocks, as described in the ELEC block naming section.  The {type} command defines the Types of ELEC calculation to be performed.  Finally, the {keywords} are calculation-specific commands that customize the particular type of calculation.

This section is the main component for polar solvation calculations in APBS runs. There may be several ELEC sections, operating on different molecules or using different parameters for multiple runs on the same molecule. The order of the ELEC statement can matter since certain types of boundary conditions (bcfl) can require information about previous calculations.