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lammps/doc/src/angle_sdk.txt
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angle_sdk.txt
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"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
angle_style sdk command :h3
[Syntax:]
angle_style sdk :pre
angle_style sdk/omp :pre
[Examples:]
angle_style sdk
angle_coeff 1 300.0 107.0 :pre
[Description:]
The {sdk} angle style is a combination of the harmonic angle potential,
:c,image(Eqs/angle_harmonic.jpg)
where theta0 is the equilibrium value of the angle and K a prefactor,
with the {repulsive} part of the non-bonded {lj/sdk} pair style
between the atoms 1 and 3. This angle potential is intended for
coarse grained MD simulations with the CMM parametrization using the
"pair_style lj/sdk"_pair_sdk.html. Relative to the pair_style
{lj/sdk}, however, the energy is shifted by {epsilon}, to avoid sudden
jumps. Note that the usual 1/2 factor is included in K.
The following coefficients must be defined for each angle type via the
"angle_coeff"_angle_coeff.html command as in the example above:
K (energy/radian^2)
theta0 (degrees) :ul
Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.
The also required {lj/sdk} parameters will be extracted automatically
from the pair_style.
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
USER-CG-CMM package. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info on packages.
[Related commands:]
"angle_coeff"_angle_coeff.html, "angle_style
harmonic"_angle_harmonic.html, "pair_style lj/sdk"_pair_sdk.html,
"pair_style lj/sdk/coul/long"_pair_sdk.html
[Default:] none
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