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fix_gyration.html
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Mon, Dec 23, 08:19
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rLAMMPS lammps
fix_gyration.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>
fix gyration command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
fix ID group-ID gyration N file
</PRE>
<UL><LI>
ID, group-ID are documented in
<A
HREF =
"fix.html"
>
fix
</A>
command
<LI>
gyration = style name of this fix command
<LI>
N = compute radius-of-gyration every this many timesteps
<LI>
file = filename to write gyration info to
</UL>
<P><B>
Examples:
</B>
</P>
<PRE>
fix 1 all gyration 100 molecule.out
</PRE>
<P><B>
Description:
</B>
</P>
<P>
Compute the radius-of-gyration of the group of atoms every N steps,
including all effects due to atoms passing thru periodic boundaries.
Write the results to the specified file.
</P>
<P>
Rg is a measure of the size of the group of atoms, and is computed by
this formula
</P>
<CENTER><IMG
SRC =
"Eqs/fix_gyration.jpg"
>
</CENTER>
<P>
where M is the total mass of the group and Rcm is the center-of-mass
position of the group.
</P>
<P><B>
Restrictions:
</B>
none
</P>
<P><B>
Related commands:
</B>
none
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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