Homec4science
Diffusion lammps (lammps-icms) Browse

lammps/doc/src/improper_class2.txt
7d70a5982721lammps-icms

Last Change
Raw File

improper_class2.txt
View Options

"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
improper_style class2 command :h3
improper_style class2/omp command :h3
[Syntax:]
improper_style class2 :pre
[Examples:]
improper_style class2
improper_coeff 1 100.0 0
improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06 :pre
[Description:]
The {class2} improper style uses the potential
:c,image(Eqs/improper_class2.jpg)
where Ei is the improper term and Eaa is an angle-angle term. The 3 X
terms in Ei are an average over 3 out-of-plane angles.
The 4 atoms in an improper quadruplet (listed in the data file read by
the "read_data"_read_data.html command) are ordered I,J,K,L. X_IJKL
refers to the angle between the plane of I,J,K and the plane of J,K,L,
and the bond JK lies in both planes. Similarly for X_KJLI and X_LJIK.
Note that atom J appears in the common bonds (JI, JK, JL) of all 3 X
terms. Thus J (the 2nd atom in the quadruplet) is the atom of
symmetry in the 3 X angles.
The subscripts on the various theta's refer to different combinations
of 3 atoms (I,J,K,L) used to form a particular angle. E.g. Theta_IJL
is the angle formed by atoms I,J,L with J in the middle. Theta1,
theta2, theta3 are the equilibrium positions of those angles. Again,
atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
theta angles, since it is always the center atom.
Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
would exist for an improper to be defined between the 4 atoms, but
this is not required.
See "(Sun)"_#improper-Sun for a description of the COMPASS class2 force field.
Coefficients for the Ei and Eaa formulas must be defined for each
improper type via the "improper_coeff"_improper_coeff.html command as
in the example above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands.
These are the 2 coefficients for the Ei formula:
K (energy/radian^2)
X0 (degrees) :ul
X0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.
For the Eaa formula, each line in a
"improper_coeff"_improper_coeff.html command in the input script lists
7 coefficients, the first of which is "aa" to indicate they are
AngleAngle coefficients. In a data file, these coefficients should be
listed under a "AngleAngle Coeffs" heading and you must leave out the
"aa", i.e. only list 6 coefficients after the improper type.
aa
M1 (energy/distance)
M2 (energy/distance)
M3 (energy/distance)
theta1 (degrees)
theta2 (degrees)
theta3 (degrees) :ul
The theta values are specified in degrees, but LAMMPS converts them to
radians internally; hence the units of M are in energy/radian^2.
:line
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section_accelerate"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section_accelerate"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
:line
[Restrictions:]
This improper style can only be used if LAMMPS was built with the
CLASS2 package. See the "Making LAMMPS"_Section_start.html#start_3
section for more info on packages.
[Related commands:]
"improper_coeff"_improper_coeff.html
[Default:] none
:line
:link(improper-Sun)
[(Sun)] Sun, J Phys Chem B 102, 7338-7364 (1998).
c4science · Help