Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F94961201
pair_morse.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Wed, Dec 11, 17:58
Size
2 KB
Mime Type
text/html
Expires
Fri, Dec 13, 17:58 (1 d, 21 h)
Engine
blob
Format
Raw Data
Handle
22906344
Attached To
rLAMMPS lammps
pair_morse.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>
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>
Event Timeline
Log In to Comment