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rLAMMPS lammps
dihedral_fourier.html
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<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 fourier command
</H3>
<H3>
dihedral_style fourier/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
dihedral_style fourier
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
dihedral_style fourier
dihedral_coeff 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
fourier
</I>
dihedral style uses the potential:
</P>
<CENTER><IMG
SRC =
"Eqs/dihedral_fourier.jpg"
>
</CENTER>
<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>
m (integer >=1)
<LI>
K1 (energy)
<LI>
n1 (integer >= 0)
<LI>
d1 (degrees)
<LI>
....
<LI>
Km (energy)
<LI>
nm (integer >= 0)
<LI>
dm (degrees)
</UL>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</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-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>
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