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doc/create_box.html
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@ -13,14 +13,31 @@
</H3>
<P><B>Syntax:</B>
</P>
<PRE>create_box N region-ID
<PRE>create_box N region-ID keyword value ...
</PRE>
<UL><LI>N = # of atom types to use in this simulation
<UL><LI>N = # of atom types to use in this simulation
<LI>region-ID = ID of region to use as simulation domain
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>bond types</I> or <I>angle types</I> or <I>dihedral types</I> or <I>improper types</I> or <I>extra bond per atom</I> or <I>extra angle per atom</I> or <I>extra dihedral per atom</I> or <I>extra improper per atom</I>
<PRE> <I>bond types</I> value = # of bond types
<I>angle types</I> value = # of angle types
<I>dihedral types</I> value = # of dihedral types
<I>improper types</I> value = # of improper types
<I>extra bond per atom</I> value = # of bonds per atom
<I>extra angle per atom</I> value = # of angles per atom
<I>extra dihedral per atom</I> value = # of dihedrals per atom
<I>extra improper per atom</I> value = # of impropers per atom
</PRE>
</UL>
<P><B>Examples:</B>
</P>
<PRE>create_box 2 mybox
<PRE>create_box 2 mybox
create_box 2 mybox "bond types" 2 "extra bond per atom" 1
</PRE>
<P><B>Description:</B>
</P>
@ -84,6 +101,30 @@ boundary conditions (see the <A HREF = "boundary.html">boundary</A> command), a
(mostly empty) box may cause a parallel simulation to lose atoms the
first time that LAMMPS shrink-wraps the box around the atoms.
</P>
<HR>
<P>The optional keywords can be used to create a system that allows for
bond (angle, dihedral, improper) interactions to be added later,
similar to the way they would be specified in a data file. Note that
if these keywords are not used, then the create_box command creates an
atomic (non-molecular) simulation that does not allow bonds between
pairs of atoms to be defined or a <A HREF = "bond_style.html">bond potential</A> to
be specified.
</P>
<P>As an example, see the examples/deposit/in.deposit.mol script, which
deposits molecules onto a substrate. Initially there are no molecules
in the system, but they are added later by the <A HREF = "fix_deposit.html">fix
deposit</A> command. The create_box command is used in
the script with the "bond types" and "extra bond per atom" keywords to
allow molecules with bonds to be later added to the system.
</P>
<P>The keywords that can be specified are listed above. Note that each
is a multi-word keyword which must be specified as a single argument.
This means the keyword must be enclosed in quotes, as in the example
above.
</P>
<HR>
<P><B>Restrictions:</B>
</P>
<P>An <A HREF = "atom_style.html">atom_style</A> and <A HREF = "region.html">region</A> must have
@ -91,7 +132,8 @@ been previously defined to use this command.
</P>
<P><B>Related commands:</B>
</P>
<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "region.html">region</A>
<P><A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>,
<A HREF = "region.html">region</A>
</P>
<P><B>Default:</B> none
</P>