Homec4science
Diffusion lammps (lammm-master) Browse

lammps/doc/doc2/dihedral_quadratic.html
07554c8efe48lammm-master

Last Change
Raw File

dihedral_quadratic.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>dihedral_style quadratic command
</H3>
<H3>dihedral_style quadratic/omp command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>dihedral_style quadratic
</PRE>
<P><B>Examples:</B>
</P>
<PRE>dihedral_style quadratic
dihedral_coeff 100.0 80.0
</PRE>
<P><B>Description:</B>
</P>
<P>The <I>quadratic</I> dihedral style uses the potential:
</P>
<CENTER><IMG SRC = "Eqs/dihedral_quadratic.jpg">
</CENTER>
<P>This dihedral potential can be used to keep a dihedral in a predefined
value (cis=zero, right-hand convention is used).
</P>
<P>The following coefficients must be defined for each dihedral type via
the <A HREF = "dihedral_coeff.html">dihedral_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>K (energy/radian^2)
<LI>phi0 (degrees)
</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 = "dihedral_coeff.html">dihedral_coeff</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
c4science · Help