forked from lijiext/lammps
101 lines
2.8 KiB
Plaintext
101 lines
2.8 KiB
Plaintext
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
|
|
|
:link(lws,http://lammps.sandia.gov)
|
|
:link(ld,Manual.html)
|
|
:link(lc,Section_commands.html#comm)
|
|
|
|
:line
|
|
|
|
pair_style mie/cut command :h3
|
|
|
|
[Syntax:]
|
|
|
|
pair_style mie/cut cutoff :pre
|
|
|
|
cutoff = global cutoff for mie/cut interactions (distance units) :ul
|
|
|
|
[Examples:]
|
|
|
|
pair_style mie/cut 10.0
|
|
pair_coeff 1 1 0.72 3.40 23.00 6.66
|
|
pair_coeff 2 2 0.30 3.55 12.65 6.00
|
|
pair_coeff 1 2 0.46 3.32 16.90 6.31 :pre
|
|
|
|
[Description:]
|
|
|
|
The {mie/cut} style computes the Mie potential, given by
|
|
|
|
:c,image(Eqs/pair_mie.jpg)
|
|
|
|
Rc is the cutoff and C is a function that depends on the repulsive and
|
|
attractive exponents, given by:
|
|
|
|
:c,image(Eqs/pair_mie2.jpg)
|
|
|
|
Note that for 12/6 exponents, C is equal to 4 and the formula is the
|
|
same as the standard Lennard-Jones potential.
|
|
|
|
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, or by mixing as described below:
|
|
|
|
epsilon (energy units)
|
|
sigma (distance units)
|
|
gammaR
|
|
gammaA
|
|
cutoff (distance units) :ul
|
|
|
|
The last coefficient is optional. If not specified, the global
|
|
cutoff specified in the pair_style command is used.
|
|
|
|
:line
|
|
|
|
[Mixing, shift, table, tail correction, restart, rRESPA info]:
|
|
|
|
For atom type pairs I,J and I != J, the epsilon and sigma coefficients
|
|
and cutoff distance for all of the mie/cut pair styles can be mixed.
|
|
If not explicity defined, both the repulsive and attractive gamma
|
|
exponents for different atoms will be calculated following the same
|
|
mixing rule defined for distances. The default mix value is
|
|
{geometric}. See the "pair_modify" command for details.
|
|
|
|
This pair style supports the "pair_modify"_pair_modify.html shift
|
|
option for the energy of the pair interaction.
|
|
|
|
This pair style supports the "pair_modify"_pair_modify.html tail
|
|
option for adding a long-range tail correction to the energy and
|
|
pressure of the pair interaction.
|
|
|
|
This pair style writes 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.
|
|
|
|
:line
|
|
|
|
[Restrictions:] none
|
|
|
|
[Related commands:]
|
|
|
|
"pair_coeff"_pair_coeff.html
|
|
|
|
[Default:] none
|
|
|
|
:line
|
|
|
|
:link(Mie)
|
|
[(Mie)] G. Mie, Ann Phys, 316, 657 (1903).
|
|
|
|
:link(Avendano)
|
|
[(Avendano)] C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
|
|
G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).
|
|
|
|
|