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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1792 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-05-13 21:49:52 +00:00
parent 0722a1a85d
commit 653c8b5c62
2 changed files with 23 additions and 0 deletions
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12
doc/fix_wall_reflect.html
View File

@ -35,6 +35,14 @@ by a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it
put back inside the box by the same delta and the sign of the
corresponding component of its velocity is flipped.
</P>
<P>When used in conjunction with <A HREF = "fix_nve.html">fix nve</A> and <A HREF = "run_style.html">run_style
verlet</A>, the resultant time-integration algorithm is
equivalent to the primitive splitting algorithm (PSA) described by
<A HREF = "#Bond">Bond</A>. Because each reflection event divides
the corresponding timestep asymmetrically, energy conservation is only
satisfied to O(dt), rather than to O(dt^2) as it would be for
velocity-Verlet integration without reflective walls.
</P>
<P>IMPORTANT NOTE: This fix performs its operations at the same point in
the timestep as other time integration fixes, such as <A HREF = "fix_nve.html">fix
nve</A>, <A HREF = "fix_nvt.html">fix nvt</A>, or <A HREF = "fix_npt.html">fix npt</A>.
@ -69,4 +77,8 @@ wall/lj93</A>.
</P>
<P><B>Default:</B> none
</P>
<A NAME = "Bond"></A>
<P><B>(Bond)</B> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).
</P>
</HTML>

11
doc/fix_wall_reflect.txt
View File

@ -32,6 +32,14 @@ by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is
put back inside the box by the same delta and the sign of the
corresponding component of its velocity is flipped.
When used in conjunction with "fix nve"_fix_nve.html and "run_style
verlet"_run_style.html, the resultant time-integration algorithm is
equivalent to the primitive splitting algorithm (PSA) described by
"Bond"_#Bond. Because each reflection event divides
the corresponding timestep asymmetrically, energy conservation is only
satisfied to O(dt), rather than to O(dt^2) as it would be for
velocity-Verlet integration without reflective walls.
IMPORTANT NOTE: This fix performs its operations at the same point in
the timestep as other time integration fixes, such as "fix
nve"_fix_nve.html, "fix nvt"_fix_nvt.html, or "fix npt"_fix_npt.html.
@ -65,3 +73,6 @@ wall/lj93"_fix_wall_lj93.html.
"fix wall/lj93"_fix_wall_lj93.html command
[Default:] none
:link(Bond)
[(Bond)] Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).