git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10686 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/Eqs/fix_wall_lj1043.tex

@@ -0,0 +1,12 @@
+\documentstyle[12pt]{article}
+
+\begin{document}
+
+$$
+ E = 2 \pi \epsilon \left[ \frac{2}{5} \left(\frac{\sigma}{r}\right)^{10} - 
+                       \left(\frac{\sigma}{r}\right)^4 -
+                       \frac{\sqrt(2)\sigma^3}{3\left(r+\left(0.61/\sqrt(2)\right)\sigma\right)^3}\right]
+                       \qquad r < r_c
+$$
+
+\end{document}

doc/fix_wall.html

@@ -13,6 +13,8 @@
 </H3>
 <H3>fix wall/lj126 command 
 </H3>
+<H3>fix wall/lj1043 command 
+</H3>
 <H3>fix wall/colloid command 
 </H3>
 <H3>fix wall/harmonic command 
@@ -23,7 +25,7 @@
 </PRE>
 <UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
 
-<LI>style = <I>wall/lj93</I> or <I>wall/lj126</I> or <I>wall/colloid</I> or <I>wall/harmonic</I> 
+<LI>style = <I>wall/lj93</I> or <I>wall/lj126</I> or <I>wall/lj1043</I> or <I>wall/colloid</I> or <I>wall/harmonic</I> 
 
 <LI>one or more face/arg pairs may be appended 
 
@@ -78,6 +80,10 @@ wall-particle interactions depends on the style.
 </P>
 <CENTER><IMG SRC = "Eqs/pair_lj.jpg">
 </CENTER>
+<P>For style <I>wall/lj1043</I>, the energy E is given by the 10/4/3 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_lj1043.jpg">
+</CENTER>
 <P>For style <I>wall/colloid</I>, the energy E is given by an integrated form
 of the <A HREF = "pair_colloid.html">pair_style colloid</A> potential:
 </P>
@@ -115,16 +121,18 @@ can specify formulas with various mathematical functions, and include
 box parameters and timestep and elapsed time.  Thus it is easy to
 specify a time-dependent wall position.  See examples below.
 </P>
-<P>For the <I>wall/lj93</I> and <I>wall/lj126</I> styles, <I>epsilon</I> and <I>sigma</I> are
+<P>For the <I>wall/lj93</I> and <I>wall/lj126</I> and <I>wall/lj1043</I> styles,
-the usual Lennard-Jones parameters, which determine the strength and
+<I>epsilon</I> and <I>sigma</I> are the usual Lennard-Jones parameters, which
-size of the particle as it interacts with the wall.  Epsilon has
+determine the strength and size of the particle as it interacts with
-energy units.  Note that this <I>epsilon</I> and <I>sigma</I> may be different
+the wall.  Epsilon has energy units.  Note that this <I>epsilon</I> and
-than any <I>epsilon</I> or <I>sigma</I> values defined for a pair style that
+<I>sigma</I> may be different than any <I>epsilon</I> or <I>sigma</I> values defined
-computes particle-particle interactions.
+for a pair style that computes particle-particle interactions.
 </P>
 <P>The <I>wall/lj93</I> interaction is derived by integrating over a 3d
 half-lattice of Lennard-Jones 12/6 particles.  The <I>wall/lj126</I>
 interaction is effectively a harder, more repulsive wall interaction.
+The <I>wall/lj1043</I> interaction is yet a different form of wall
+interaction, described in Magda et al in <A HREF = "#Magda">(Magda)</A>.
 </P>
 <P>For the <I>wall/colloid</I> style, <I>R</I> is the radius of the colloid
 particle, <I>D</I> is the distance from the surface of the colloid particle
@@ -292,4 +300,10 @@ being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
 </P>
 <P>The option defaults units = lattice, fld = no, and pbc = no.
 </P>
+<HR>
+
+<A NAME = "Magda"></A>
+
+<P><B>(Magda)</B> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985).
+</P>
 </HTML>

doc/fix_wall.txt

@@ -8,6 +8,7 @@
 
 fix wall/lj93 command :h3
 fix wall/lj126 command :h3
+fix wall/lj1043 command :h3
 fix wall/colloid command :h3
 fix wall/harmonic command :h3
 
@@ -16,7 +17,7 @@ fix wall/harmonic command :h3
 fix ID group-ID style face args ... keyword value ... :pre
 
 ID, group-ID are documented in "fix"_fix.html command :ulb,l
-style = {wall/lj93} or {wall/lj126} or {wall/colloid} or {wall/harmonic} :l
+style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l
 one or more face/arg pairs may be appended :l
 face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l
   args = coord epsilon sigma cutoff
@@ -64,6 +65,10 @@ For style {wall/lj126}, the energy E is given by the 12/6 potential:
 
 :c,image(Eqs/pair_lj.jpg)
 
+For style {wall/lj1043}, the energy E is given by the 10/4/3 potential:
+
+:c,image(Eqs/fix_wall_lj1043.jpg)
+
 For style {wall/colloid}, the energy E is given by an integrated form
 of the "pair_style colloid"_pair_colloid.html potential:
 
@@ -101,16 +106,18 @@ can specify formulas with various mathematical functions, and include
 box parameters and timestep and elapsed time.  Thus it is easy to
 specify a time-dependent wall position.  See examples below.
 
-For the {wall/lj93} and {wall/lj126} styles, {epsilon} and {sigma} are
+For the {wall/lj93} and {wall/lj126} and {wall/lj1043} styles,
-the usual Lennard-Jones parameters, which determine the strength and
+{epsilon} and {sigma} are the usual Lennard-Jones parameters, which
-size of the particle as it interacts with the wall.  Epsilon has
+determine the strength and size of the particle as it interacts with
-energy units.  Note that this {epsilon} and {sigma} may be different
+the wall.  Epsilon has energy units.  Note that this {epsilon} and
-than any {epsilon} or {sigma} values defined for a pair style that
+{sigma} may be different than any {epsilon} or {sigma} values defined
-computes particle-particle interactions.
+for a pair style that computes particle-particle interactions.
 
 The {wall/lj93} interaction is derived by integrating over a 3d
 half-lattice of Lennard-Jones 12/6 particles.  The {wall/lj126}
 interaction is effectively a harder, more repulsive wall interaction.
+The {wall/lj1043} interaction is yet a different form of wall
+interaction, described in Magda et al in "(Magda)"_#Magda.
 
 For the {wall/colloid} style, {R} is the radius of the colloid
 particle, {D} is the distance from the surface of the colloid particle
@@ -277,3 +284,8 @@ being minimized), you MUST enable the "fix_modify"_fix_modify.html
 [Default:]
 
 The option defaults units = lattice, fld = no, and pbc = no.
+
+:line
+
+:link(Magda)
+[(Magda)] Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985).