42 lines
2.7 KiB
ReStructuredText
42 lines
2.7 KiB
ReStructuredText
Bond, angle, dihedral, improper styles
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======================================
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Classes that compute molecular interactions are derived from the Bond,
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Angle, Dihedral, and Improper classes. New styles can be created to
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add new potentials to LAMMPS.
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Bond\_harmonic.cpp is the simplest example of a bond style. Ditto for
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the harmonic forms of the angle, dihedral, and improper style
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commands.
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Here is a brief description of common methods you define in your
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new derived class. See bond.h, angle.h, dihedral.h, and improper.h
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for details and specific additional methods.
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+-----------------------+---------------------------------------------------------------------------+
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| init | check if all coefficients are set, calls *init\_style* (optional) |
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+-----------------------+---------------------------------------------------------------------------+
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| init\_style | check if style specific conditions are met (optional) |
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+-----------------------+---------------------------------------------------------------------------+
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| compute | compute the molecular interactions (required) |
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+-----------------------+---------------------------------------------------------------------------+
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| settings | apply global settings for all types (optional) |
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+-----------------------+---------------------------------------------------------------------------+
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| coeff | set coefficients for one type (required) |
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+-----------------------+---------------------------------------------------------------------------+
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| equilibrium\_distance | length of bond, used by SHAKE (required, bond only) |
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+-----------------------+---------------------------------------------------------------------------+
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| equilibrium\_angle | opening of angle, used by SHAKE (required, angle only) |
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+-----------------------+---------------------------------------------------------------------------+
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| write & read\_restart | writes/reads coeffs to restart files (required) |
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+-----------------------+---------------------------------------------------------------------------+
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| single | force and energy of a single bond or angle (required, bond or angle only) |
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+-----------------------+---------------------------------------------------------------------------+
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| memory\_usage | tally memory allocated by the style (optional) |
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+-----------------------+---------------------------------------------------------------------------+
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.. _lws: http://lammps.sandia.gov
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.. _ld: Manual.html
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.. _lc: Commands_all.html
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