Simple interface that calculates electrostatic energy from provided atomic charges. The atomic charges can be prepared by any other interface that can calculate them.
By default, point charge model is used but two diffuse charge models are also available - spherically symmetric Gaussian and Slater densities. The width of the density for each element is determined from the Hubbard U parameter analogously to to the model used in SCC-DFTB. The parameters were taken from 3OB parametrization of SCC-DFTB.
The interface implements a single unnamed method; 'method' keyword not necessary
The following examples, along with all other files needed to run them, can be found in the directory cuby4/interfaces/electrostatics/examples
#=============================================================================== # Electrostatics interface example 1 #=============================================================================== # Here, we calculate mulliken atomic charges for water dimer using PM6 # in MOPAC, and use the atomic charges to calculate electrostatic interaction # between the two molecules. job: multistep steps: charges, interaction calculation_charges: job: atomic_charges interface: mopac method: pm6 charge: 0 geometry: S66:water_dimer # Write charges to a file atomic_charges_write_format: mol2 atomic_charges_write: charges.mol2 calculation_interaction: job: interaction interface: electrostatics geometry: charges.mol2 # Read charges from a file atomic_charges_read: from_geometry