11.5. Bond, angle, dihedral, improper styles
Classes that compute molecular interactions are derived from the Bond, Angle, Dihedral, and Improper classes. New styles can be created to add new potentials to LAMMPS.
Bond_harmonic.cpp is the simplest example of a bond style. Ditto for the harmonic forms of the angle, dihedral, and improper style commands.
Here is a brief description of common methods you define in your new derived class. See bond.h, angle.h, dihedral.h, and improper.h for details and specific additional methods.
|init||check if all coefficients are set, calls init_style (optional)|
|init_style||check if style specific conditions are met (optional)|
|compute||compute the molecular interactions (required)|
|settings||apply global settings for all types (optional)|
|coeff||set coefficients for one type (required)|
|equilibrium_distance||length of bond, used by SHAKE (required, bond only)|
|equilibrium_angle||opening of angle, used by SHAKE (required, angle only)|
|write & read_restart||writes/reads coeffs to restart files (required)|
|single||force and energy of a single bond or angle (required, bond or angle only)|
|memory_usage||tally memory allocated by the style (optional)|