3.5. Bond, angle, dihedral, improper stylesΒΆ
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 (bond only) and energy of a single bond or angle (required, bond or angle only) |
memory_usage |
tally memory allocated by the style (optional) |