mol

Note

Some versions of this command have been ported to the new APBS syntax (see YAML- and JSON-format input files):

• Nonpolar calculations: see nonpolar.Nonpolar.molecule() for more information.
• Finite difference Poisson-Boltzmann calculations: see finite_difference.FiniteDifference.molecule() for more information.

Todo

port for other calculation types

This term specifies the molecule for which the calculation is to be performed. The syntax is:

mol {id}

where id is the integer ID of the molecule for which the apolar calculation is to be performed. The molecule IDs are based on the order in which molecules are read by READ mol statements (see READ input file section), starting from 1.