37 lines
2.9 KiB
ReStructuredText
37 lines
2.9 KiB
ReStructuredText
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 (bond only) and energy of a single bond or angle (required, bond or angle only) |
|
|
+-----------------------+---------------------------------------------------------------------------------------+
|
|
| memory_usage | tally memory allocated by the style (optional) |
|
|
+-----------------------+---------------------------------------------------------------------------------------+
|