Homec4science
Diffusion lammps (runner) Browse

lammps/doc/doc2/angle_cosine_shift_exp.html
bfb019efa901runner

Last Change
Raw File

angle_cosine_shift_exp.html
View Options

<HTML>
<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
</CENTER>
<HR>
<H3>angle_style cosine/shift/exp command
</H3>
<H3>angle_style cosine/shift/exp/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>angle_style cosine/shift/exp
</PRE>
<P><B>Examples:</B>
</P>
<PRE>angle_style cosine/shift/exp
angle_coeff * 10.0 45.0 2.0
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>cosine/shift/exp</I> angle style uses the potential
</P>
<CENTER><IMG SRC = "Eqs/angle_cosine_shift_exp.jpg">
</CENTER>
<P>where Umin, theta, and a are defined for each angle type.
</P>
<P>The potential is bounded between [-Umin:0] and the minimum is
located at the angle theta0. The a parameter can be both positive or
negative and is used to control the spring constant at the
equilibrium.
</P>
<P>The spring constant is given by k = A exp(A) Umin / [2 (Exp(a)-1)].
For a > 3, k/Umin = a/2 to better than 5% relative error. For negative
values of the a parameter, the spring constant is essentially zero,
and anharmonic terms takes over. The potential is furthermore well
behaved in the limit a -> 0, where it has been implemented to linear
order in a for a < 0.001. In this limit the potential reduces to the
cosineshifted potential.
</P>
<P>The following coefficients must be defined for each angle type via the
<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
or <A HREF = "read_restart.html">read_restart</A> commands:
</P>
<UL><LI>umin (energy)
<LI>theta (angle)
<LI>A (real number)
</UL>
<HR>
<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> 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 <A HREF = "Section_accelerate.html">Section_accelerate</A>
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
</P>
<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the <A HREF = "Section_start.html#start_3">Making
LAMMPS</A> section for more info.
</P>
<P>You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
switch</A> when you invoke LAMMPS, or you can
use the <A HREF = "suffix.html">suffix</A> command in your input script.
</P>
<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
more instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>This angle style can only be used if LAMMPS was built with the
USER-MISC package. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
section for more info on packages.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "angle_coeff.html">angle_coeff</A>,
<A HREF = "angle_cosineshift.html">angle_cosineshift</A>,
<A HREF = "dihedral_cosineshift.html">dihedral_cosineshift</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
c4science · Help