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rLAMMPS lammps
pair_morse.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>
pair_style morse command
</H3>
<H3>
pair_style morse/opt command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
pair_style morse cutoff
</PRE>
<UL><LI>
cutoff = global cutoff for Morse interactions (distance units)
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
pair_style morse 2.5
pair_style morse/opt 2.5
pair_coeff * * 100.0 2.0 1.5
pair_coeff 1 1 100.0 2.0 1.5 3.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Style
<I>
morse
</I>
computes pairwise interactions with the formula
</P>
<CENTER><IMG
SRC =
"Eqs/pair_morse.jpg"
>
</CENTER>
<P>
Rc is the cutoff.
</P>
<P>
The following coefficients must be defined for each pair of atoms
types via the
<A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
command as in the examples
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>
D0 (energy units)
<LI>
alpha (1/distance units)
<LI>
r0 (distance units)
<LI>
cutoff (distance units)
</UL>
<P>
The last coefficient is optional. If not specified, the global morse
cutoff is used.
</P>
<P>
Style
<I>
morse/opt
</I>
is an optimized version of style
<I>
morse
</I>
that should
give identical answers. Depending on system size and the processor
you are running on, it may be 5-25% faster (for the pairwise portion
of the run time).
</P>
<P><B>
Restrictions:
</B>
</P>
<P>
The
<I>
morse
</I>
potential does not support the
<A
HREF =
"pair_modify.hmtl"
>
pair_modify
</A>
<I>
mix
</I>
option. Coefficients for all i,j
pairs must be specified explicitly.
</P>
<P>
The
<I>
morse/opt
</I>
style is part of the "opt" package. It is only
enabled if LAMMPS was built with that package. See the
<A
HREF =
"Section_start.html#2_3"
>
Making
LAMMPS
</A>
section for more info.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"pair_coeff.html"
>
pair_coeff
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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