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) | +-----------------------+---------------------------------------------------------------------------+