forked from lijiext/lammps
34 lines
1.4 KiB
Plaintext
34 lines
1.4 KiB
Plaintext
"Higher level section"_Modify.html - "LAMMPS WWW Site"_lws - "LAMMPS
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Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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Bond, angle, dihedral, improper styles :h3
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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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init: check if all coefficients are set, calls {init_style} (optional)
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init_style: check if style specific conditions are met (optional)
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compute: compute the molecular interactions (required)
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settings: apply global settings for all types (optional)
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coeff: set coefficients for one type (required)
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equilibrium_distance: length of bond, used by SHAKE (required, bond only)
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equilibrium_angle: opening of angle, used by SHAKE (required, angle only)
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write & read_restart: writes/reads coeffs to restart files (required)
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single: force and energy of a single bond or angle (required, bond or angle only)
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memory_usage: tally memory allocated by the style (optional) :tb(s=:)
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