lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

Added pair style ZBL 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10791 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2013-09-16 23:02:40 +00:00
parent 210045f4a5
commit c0515259f2
2 changed files with 176 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

91
doc/pair_zbl.html Normal file
View File

@ -0,0 +1,91 @@
<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 zbl command
</H3>
<P><B>Syntax:</B>
</P>
<PRE>pair_style zbl inner outer
</PRE>
<UL><LI>inner = distance where switching function begins
<LI>outer = global cutoff for ZBL interaction
</UL>
<P><B>Examples:</B>
</P>
<PRE>pair_style zbl 3.0 4.0
pair_coeff * * 73.0
pair_coeff 1 1 14.0
</PRE>
<P><B>Description:</B>
</P>
<P>Style <I>zbl</I> computes the Zeigler-Biersack-Littmark (ZBL) repulsive
interaction for describing high-energy collisions between atoms.
<A HREF = "#Zeigler">(Zeigler)</A>. It includes an additional switching function
S(r) that ramps the energy, force, and curvature
smoothly to zero between an inner and outer cutoff. The switching
function is the same one used in <A HREF = "pair_gromacs.html">pair_style lj/gromacs</A>.
</P>
<P>The inner and outer cutoff are the same for all pairs of
atom types.
</P>
<P>A single dimensionless coefficient Z must be defined for each atom
type 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. Z is usually taken to be the atomic number
of the element. Z can not be specified for two different atoms types.
Therefore the lists of atom types I and atom types J must match.
</P>
<HR>
<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
</P>
<P>For atom type pairs I,J and I != J, the ZBL interaction
is defined by the values of Z for the two atom types.
</P>
<P>The ZBL pair style does not support the
<A HREF = "pair_modify.html">pair_modify</A> shift option, since the ZBL
interaction is already smoothed to 0.0 at the
cutoff.
</P>
<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
for this pair style.
</P>
<P>This pair style does not support the
<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
corrections to energy and pressure, since there are no corrections for
a potential that goes to 0.0 at the cutoff.
</P>
<P>This pair style does not write information to <A HREF = "restart.html">binary
restart files</A>, so pair_style and pair_coeff commands
must be specified in an input script that reads a restart file.
</P>
<P>This pair style can only be used via the <I>pair</I>
keyword of the <A HREF = "run_style.html">run_style respa</A> command. It does not
support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
</P>
<HR>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "pair_coeff.html">pair_coeff</A>
</P>
<P><B>Default:</B> none
</P>
<HR>
<A NAME = "Zeigler"></A>
<P><B>(Zeigler)</B> J.F. Zeigler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
</P>
</HTML>

85
doc/pair_zbl.txt Normal file
View File

@ -0,0 +1,85 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)
:line
pair_style zbl command :h3
[Syntax:]
pair_style zbl inner outer :pre
inner = distance where switching function begins
outer = global cutoff for ZBL interaction :ul
[Examples:]
pair_style zbl 3.0 4.0
pair_coeff * * 73.0
pair_coeff 1 1 14.0 :pre
[Description:]
Style {zbl} computes the Zeigler-Biersack-Littmark (ZBL) repulsive
interaction for describing high-energy collisions between atoms.
"(Zeigler)"_#Zeigler. It includes an additional switching function
S(r) that ramps the energy, force, and curvature
smoothly to zero between an inner and outer cutoff. The switching
function is the same one used in "pair_style lj/gromacs"_pair_gromacs.html.
The inner and outer cutoff are the same for all pairs of
atom types.
A single dimensionless coefficient Z must be defined for each atom
type via the "pair_coeff"_pair_coeff.html command as in the examples
above, or in the data file or restart files read by the
"read_data"_read_data.html or "read_restart"_read_restart.html
commands. Z is usually taken to be the atomic number
of the element. Z can not be specified for two different atoms types.
Therefore the lists of atom types I and atom types J must match.
:line
[Mixing, shift, table, tail correction, restart, rRESPA info]:
For atom type pairs I,J and I != J, the ZBL interaction
is defined by the values of Z for the two atom types.
The ZBL pair style does not support the
"pair_modify"_pair_modify.html shift option, since the ZBL
interaction is already smoothed to 0.0 at the
cutoff.
The "pair_modify"_pair_modify.html table option is not relevant
for this pair style.
This pair style does not support the
"pair_modify"_pair_modify.html tail option for adding long-range tail
corrections to energy and pressure, since there are no corrections for
a potential that goes to 0.0 at the cutoff.
This pair style does not write information to "binary
restart files"_restart.html, so pair_style and pair_coeff commands
must be specified in an input script that reads a restart file.
This pair style can only be used via the {pair}
keyword of the "run_style respa"_run_style.html command. It does not
support the {inner}, {middle}, {outer} keywords.
:line
[Restrictions:] none
[Related commands:]
"pair_coeff"_pair_coeff.html
[Default:] none
:line
:link(Zeigler)
[(Zeigler)] J.F. Zeigler, J. P. Biersack and U. Littmark, "The Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.