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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10598 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-08-19 19:25:27 +00:00
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2 changed files with 29 additions and 16 deletions
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23
doc/kspace_modify.html
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@ -167,14 +167,16 @@ value is inefficient; a smaller value introduces unwanted slab-slab
interactions. The use of fixed boundaries in z means that the user
must prevent particle migration beyond the initial z-bounds, typically
by providing a wall-style fix. The methodology behind the <I>slab</I>
option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>. An alternative slab
option can be invoked with the <I>nozforce</I> keyword in lieu of the
volfactor. This turns off all kspace forces in the z direction.
The <I>nozforce</I> option is not supported by MSM. For MSM, any combination
of periodic, non-periodic, or shrink-wrapped boundaries can be set
using <A HREF = "boundary.html">boundary</A> (the slab approximation in not needed).
The <I>slab</I> keyword is not currently supported by Ewald or PPPM when
using a triclinic simulation cell.
option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>. The <I>slab</I> option
is also extended to non-neutral systems
<A HREF = "#Ballenegger">(Ballenegger)</A>. An alternative slab option can be
invoked with the <I>nozforce</I> keyword in lieu of the volfactor. This
turns off all kspace forces in the z direction. The <I>nozforce</I> option
is not supported by MSM. For MSM, any combination of periodic,
non-periodic, or shrink-wrapped boundaries can be set using
<A HREF = "boundary.html">boundary</A> (the slab approximation in not needed). The
<I>slab</I> keyword is not currently supported by Ewald or PPPM when using
a triclinic simulation cell.
</P>
<P>The <I>compute</I> keyword allows Kspace computations to be turned off,
even though a <A HREF = "kspace_style.html">kspace_style</A> is defined. This is
@ -244,6 +246,11 @@ Adam Hilger, NY (1989).
<P><B>(Yeh)</B> Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
</P>
<A NAME = "Ballenegger"></A>
<P><B>(Ballenegger)</B> Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
(2009).
</P>
<A NAME = "Hardy"></A>
<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast

22
doc/kspace_modify.txt
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@ -161,14 +161,16 @@ value is inefficient; a smaller value introduces unwanted slab-slab
interactions. The use of fixed boundaries in z means that the user
must prevent particle migration beyond the initial z-bounds, typically
by providing a wall-style fix. The methodology behind the {slab}
option is explained in the paper by "(Yeh)"_#Yeh. An alternative slab
option can be invoked with the {nozforce} keyword in lieu of the
volfactor. This turns off all kspace forces in the z direction.
The {nozforce} option is not supported by MSM. For MSM, any combination
of periodic, non-periodic, or shrink-wrapped boundaries can be set
using "boundary"_boundary.html (the slab approximation in not needed).
The {slab} keyword is not currently supported by Ewald or PPPM when
using a triclinic simulation cell.
option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option
is also extended to non-neutral systems
"(Ballenegger)"_#Ballenegger. An alternative slab option can be
invoked with the {nozforce} keyword in lieu of the volfactor. This
turns off all kspace forces in the z direction. The {nozforce} option
is not supported by MSM. For MSM, any combination of periodic,
non-periodic, or shrink-wrapped boundaries can be set using
"boundary"_boundary.html (the slab approximation in not needed). The
{slab} keyword is not currently supported by Ewald or PPPM when using
a triclinic simulation cell.
The {compute} keyword allows Kspace computations to be turned off,
even though a "kspace_style"_kspace_style.html is defined. This is
@ -236,6 +238,10 @@ Adam Hilger, NY (1989).
:link(Yeh)
[(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
:link(Ballenegger)
[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
(2009).
:link(Hardy)
[(Hardy)] David Hardy thesis: Multilevel Summation for the Fast
Evaluation of Forces for the Simulation of Biomolecules, University of