Homec4science
Diffusion lammps (lammm-master) Browse

lammps/doc/fix_wall_lj126.html
47b87458b0b4lammm-master

Last Change
Raw File

fix_wall_lj126.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>fix wall/lj126 command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>fix ID group-ID wall/lj126 style coord epsilon sigma cutoff
</PRE>
<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
<LI>wall/lj126 = style name of this fix command
<LI>style = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I>
<LI>coord = position of wall
<LI>epsilon = Lennard-Jones epsilon for wall-particle interaction
<LI>sigma = Lennard-Jones sigma for wall-particle interaction
<LI>cutoff = distance from wall at which wall-particle interaction is cut off
</UL>
<P><B>Examples:</B>
</P>
<PRE>fix wallhi all wall/lj126 xhi 10.0 1.0 1.0 1.12
</PRE>
<P><B>Description:</B>
</P>
<P>Bound the simulation domain with a Lennard-Jones wall that encloses
the atoms. The energy E of a wall-particle interactions is given by
the 12-6 potential
</P>
<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
</CENTER>
<P>where <I>r</I> is the distance from the particle to the wall <I>coord</I>, and
epsilon and sigma are the usual LJ parameters. Rc is the cutoff value
specified in the command. This interaction provides a harder, more
repulsive interaction with the wall than the softer 9-3 potential
provided by the <A HREF = "fix_wall_lj93.html">fix wall/lj93</A> command.
</P>
<P>The wall potential is shifted so that the energy of a wall-particle
interaction is 0.0 at the cutoff distance.
</P>
<P>This fix makes a contribution to the potential energy of the system
that can be included in thermodynamic output of potential energy using
the <A HREF = "fix_modify.html">fix_modify energy</A> option. The contribution can
also be printed by itself via the keyword <I>f_fix-ID</I> in the
<A HREF = "thermo_style.html">thermo_style custom</A> command.
</P>
<P>The forces due to this fix are also imposed during an energy
minimization, invoked by the <A HREF = "minimize.html">minimize</A> command. If you
want that energy to be included in the total potential energy of the
system (the quantity being minimized), you must enable the
<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "fix_wall_reflect.html">fix wall/reflect</A>, <A HREF = "fix_wall_lj93.html">fix
wall/lj93</A>
</P>
<P><B>Default:</B> none
</P>
</HTML>
c4science · Help