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mol

Note

Some versions of this command have been ported to the new APBS syntax (see new_input_format):

apbs.input_file.calculate

  • Nonpolar calculations: see nonpolar.Nonpolar.molecule for more information.
  • Boundary-element Poisson-Boltzmann calculations: see boundary_element.BoundaryElement.molecule for more information.
  • Finite-difference Poisson-Boltzmann calculations: see finite_difference.FiniteDifference.molecule for more information.
  • Finite-element Poisson-Boltzmann calculations: see finite_element.FiniteElement.molecule for more information.

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_old_input), starting from 1.