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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2819 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-05-19 14:43:06 +00:00
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commit 65317f1486
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21
doc/pair_resquared.html
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@ -28,7 +28,7 @@ pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0
<A HREF = "#Everaers">(Everaers)</A>, <A HREF = "#Babadi">(Babadi)</A> between pairs of
ellipsoidal and/or spherical Lennard-Jones particles. For ellipsoidal
interactions, the potential considers the ellipsoid as being comprised
of small spheres of size sigma. LJ particles are a single sphere of
of small spheres of size sigma. LJ particles are a single sphere of
size sigma. The distinction is made to allow the pair style to make
efficient calculations of ellipsoid/solvent interactions.
</P>
@ -39,9 +39,9 @@ in <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary document</A>.
<I>asphere</I> extension (e.g. <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>) in
order to integrate particle rotation. Additionally, <A HREF = "atom_style.html">atom_style
ellipsoid</A> should be used since it defines the
rotational state of the ellipsoidal particles and the
<A HREF = "shape.html">shape</A> command should be used to specify ellipsoid
diameters.
rotational state of the ellipsoidal particles. The size and shape of
the ellipsoidal particles are defined by the <A HREF = "shape.html">shape</A>
command.
</P>
<P>The following coefficients must be defined for each pair of atoms
types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
@ -59,6 +59,14 @@ commands:
<LI>epsilon_j_c = relative well depth of type J for end-to-end interactions
<LI>cutoff (distance units)
</UL>
<P>The last coefficient is optional. If not specified, the global
cutoff specified in the pair_style command is used.
</P>
<P>As described above, <I>sigma</I> is the size of the small spheres which are
integrated over to create the potential. Note that this is a
different meaning for <I>sigma</I> than the <A HREF = "pair_gayberne.html">pair_style
gayberne</A> potential uses.
</P>
<P>The parameters used depend on the type of the interacting particles,
i.e. ellipsoid or LJ sphere. The type of particle is determined by
the diameters specified with the <A HREF = "shape.html">shape</A> command. LJ
@ -173,7 +181,10 @@ command</A>.
</P>
<P>This style is part of the "asphere" package. It is only enabled if
LAMMPS was built with that package. See the <A HREF = "Section_start.html#2_3">Making
LAMMPS</A> section for more info.
LAMMPS</A> section for more info. You must also
define a size and shape for each particle type via the
<A HREF = "shape.html">shape</A> command which requires <A HREF = "atom_style.html">atom_style
ellipsoid</A>.
</P>
<P>The distance-of-closest-approach approximation used by LAMMPS becomes
less accurate when high-aspect ratio ellipsoids are used.