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improper_harmonic.html
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Sat, Nov 30, 12:35
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rLAMMPS lammps
improper_harmonic.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>
improper_style harmonic command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
improper_style harmonic
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
improper_style harmonic
improper_coeff 1 100.0 0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
harmonic
</I>
improper style uses the potential
</P>
<CENTER><IMG
SRC =
"Eqs/improper_harmonic.jpg"
>
</CENTER>
<P>
where X is the improper angle, X0 is its equilibrium value, and K is a
prefactor. Note that the usual 1/2 factor is included in K.
</P>
<P>
The following coefficients must be defined for each improper type via the
<A
HREF =
"improper_coeff.html"
>
improper_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>
X0 (degrees)
</UL>
<P>
X0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"improper_coeff.html"
>
improper_coeff
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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