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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9048 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-11-09 21:27:26 +00:00
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doc/kspace_style.html
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@ -122,21 +122,22 @@ It should be used with <A HREF = "pair_style.html">pair styles</A> with a
</P>
<HR>
<P>The <I>pppm/disp</I> and <I>pppm/disp/tip4p</I> styles add a long-range
dispersion sum option for 1/r^6 potentials, similar to the
<I>ewald/disp</I> style. The 1/r^6 capability means that Lennard-Jones or
Buckingham potentials can be used without a cutoff, i.e. they become
full long-range potentials.
<P>The <I>pppm/disp</I> and <I>pppm/disp/tip4p</I> styles add a mesh-based long-range
dispersion sum option for 1/r^6 potentials <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
similar to the <I>ewald/disp</I> style. The 1/r^6 capability means
that Lennard-Jones or Buckingham potentials can be used without a cutoff,
i.e. they become full long-range potentials.
</P>
<P>For these styles, it is currently recommended that you set the
dispersion mesh size and other parameters explicitly via the
<A HREF = "kspace_modify.html">kspace_modify</A> command, rather than let LAMMPS set
them automatically. For example, a set of parameters that works well
for TIP4P water models is a LJ cutoff of 10 Angstrom, interpolation
order = 5 (the default), grid spacing = 4.17 Angstroms, and Ewald
parameter = 0.28. These parameters work well for the <I>ik</I>
differentiation. For the <I>ad</I> setting, a smaller grid is needed,
e.g. 3 Angstroms.
for surface systems when using real units is a LJ cutoff of 10 Angstrom,
interpolation order = 5 (the default), grid spacing = 4.17 Angstroms,
and Ewald parameter = 0.28. These parameters work well for the <I>ik</I>
differentiation. For the <I>ad</I> setting, a smaller grid spacing is needed,
e.g. 3 Angstroms. Further information on the influence of the parameters
and how to choose them is described in <A HREF = "#Isele-Holder">(Isele-Holder)</A>.
</P>
<HR>
@ -282,6 +283,10 @@ Adam Hilger, NY (1989).
<P><B>(Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys, in press (2007).
</P>
<A NAME = "Isele-Holder"></A>
<P><B>(Isele-Holder)</B> Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012).
</P>
<A NAME = "Hardy"></A>
<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast