lammps/doc/pair_buck_coul.txt

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pair_style buck/coul command :h3

[Syntax:]

pair_style buck/coul flag_buck flag_coul cutoff (cutoff2) :pre

flag_buck = {long} or {cut} :ulb,l
  {long} = use Kspace long-range summation for the dispersion term 1/r^6
  {cut} = use a cutoff :pre
flag_coul = {long} or {off} :l
  {long} = use Kspace long-range summation for the Coulombic term 1/r
  {off} = omit the Coulombic term :pre
cutoff = global cutoff for Buckingnham (and Coulombic if only 1 cutoff) (distance units) :l
cutoff2 = global cutoff for Coulombic (optional) (distance units) :l,ule

[Examples:]

pair_style buck/coul cut off 2.5
pair_style buck/coul cut long 2.5 4.0
pair_style buck/coul long long 2.5 4.0
pair_coeff * * 1 1
pair_coeff 1 1 1 3 4 :pre

[Description:]

The {buck/coul} style computes a Buckingham potential (exp/6 instead of
Lennard-Jones 12/6) and Coulombic potential, given by

:c,image(Eqs/pair_buck.jpg)

:c,image(Eqs/pair_coulomb.jpg)

Rc is the cutoff.  If one cutoff is specified in the pair_style
command, it is used for both the Buckingham and Coulombic terms.  If
two cutoffs are specified, they are used as cutoffs for the Buckingham
and Coulombic terms respectively.

The purpose of this pair style is to capture long-range interactions
resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
interactions.  This is done by use of the {flag_lj} and {flag_coul}
settings.  The ""Ismail"_#Ismail paper has more details on when it is
appropriate to include long-range 1/r^6 interactions, using this
potential.

If {flag_lj} is set to {long}, no cutoff is used on the Buckingham
1/r^6 dispersion term.  The long-range portion is calculated by using
the "kspace_style ewald/n"_kspace_style.html command.  The specified
Buckingham cutoff then determines which portion of the Buckingham
interactions are computed directly by the pair potential versus which
part is computed in reciprocal space via the Kspace style.  If
{flag_lj} is set to {cut}, the Buckingham interactions are simply
cutoff, as with "pair_style buck"_pair_buck.html.

If {flag_coul} is set to {long}, no cutoff is used on the Coulombic
interactions.  The long-range portion is calculated by using any
style, including {ewald/n} of the "kspace_style"_kspace_style.html
command.  Note that if {flag_buck} is also set to long, then only the
{ewald/n} Kspace style can perform the long-range calculations for
both the Buckingham and Coulombic interactions.  If {flag_coul} is set
to {off}, Coulombic interactions are not computed.

The following coefficients must be defined for each pair of atoms
types via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands:

A (energy units)
rho (distance units)
C (energy-distance^6 units)
cutoff (distance units)
cutoff2 (distance units) :ul

The second coefficient, rho, must be greater than zero.

The latter 2 coefficients are optional.  If not specified, the global
Buckingham and Coulombic cutoffs specified in the pair_style command
are used.  If only one cutoff is specified, it is used as the cutoff
for both Buckingham and Coulombic interactions for this type pair.  If
both coefficients are specified, they are used as the Buckingham and
Coulombic cutoffs for this type pair.  Note that if you are using
{flag_buck} set to {long}, you cannot specify a Buckingham cutoff for
an atom type pair, since only one global Buckingham cutoff is allowed.
Similarly, if you are using {flag_coul} set to {long}, you cannot
specify a Coulombic cutoff for an atom type pair, since only one
global Coulombic cutoff is allowed.

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[Mixing, shift, table, tail correction, per-atom energy/stress,
restart, and rRESPA info]:

This pair styles does not support mixing.  Thus, coefficients for all
I,J pairs must be specified explicitly.

This pair style supports the "pair_modify"_pair_modify.html shift
option for the energy of the exp() and 1/r^6 portion of the pair
interaction, assuming {flag_buck} is {cut}.

This pair style does not support the "pair_modify"_pair_modify.html
shift option for the energy of the Buckingham portion of the pair
interaction.

This pair style does not support the "pair_modify"_pair_modify.html
table option since a tabulation capability has not yet been added to
this potential.

This pair style can calculate per-atom energy and stress, as used by
the "compute epair/atom"_compute_epair_atom.html, "compute
stress/atom"_compute_stress_atom.html, and "dump custom"_dump.html
commands.

This pair style write its information to "binary restart
files"_restart.html, so pair_style and pair_coeff commands do not need
to be specified in an input script that reads a restart file.

This pair style supports the use of the {inner}, {middle}, and {outer}
keywords of the "run_style respa"_run_style.html command, meaning the
pairwise forces can be partitioned by distance at different levels of
the rRESPA hierarchy.  See the "run_style"_run_style.html command for
details.

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[Restrictions:]

This style is part of the "user-ewaldn" package.  It is only enabled
if LAMMPS was built with that package.  See the "Making
LAMMPS"_Section_start.html#2_3 section for more info.

[Related commands:]

"pair_coeff"_pair_coeff.html

[Default:] none

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:link(Ismail)
[(Ismail)] Ismail, Tsige, In 't Veld, Grest, Molecular Physics
(accepted) (2007).