forked from lijiext/lammps
34 lines
1.3 KiB
Plaintext
34 lines
1.3 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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Pair styles :h3
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Classes that compute pairwise interactions are derived from the Pair
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class. In LAMMPS, pairwise calculation include many-body potentials
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such as EAM or Tersoff where particles interact without a static bond
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topology. New styles can be created to add new pair potentials to
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LAMMPS.
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Pair_lj_cut.cpp is a simple example of a Pair class, though it
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includes some optional methods to enable its use with rRESPA.
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Here is a brief description of the class methods in pair.h:
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compute: workhorse routine that computes pairwise interactions
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settings: reads the input script line with arguments you define
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coeff: set coefficients for one i,j type pair
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init_one: perform initialization for one i,j type pair
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init_style: initialization specific to this pair style
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write & read_restart: write/read i,j pair coeffs to restart files
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write & read_restart_settings: write/read global settings to restart files
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single: force and energy of a single pairwise interaction between 2 atoms
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compute_inner/middle/outer: versions of compute used by rRESPA :tb(s=:)
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The inner/middle/outer routines are optional.
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