2007-06-28 04:56:05 +08:00
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<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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2007-06-28 06:39:31 +08:00
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<H3>change_box command
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2007-06-28 04:56:05 +08:00
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</H3>
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<P><B>Syntax:</B>
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</P>
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2007-06-28 06:39:31 +08:00
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<PRE>change_box style
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2007-06-28 04:56:05 +08:00
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</PRE>
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2007-06-28 06:39:31 +08:00
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<LI>style = <I>ortho</I> or <I>triclinic</I>
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2007-06-28 04:56:05 +08:00
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2007-06-28 06:39:31 +08:00
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<PRE> <I>ortho</I> = convert simulation box from non-orthogonal (triclinic) to orthogonal
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<I>triclinic</I> = convert simulation box from orthogonal to non-orthogonal (triclinic)
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2007-06-28 04:56:05 +08:00
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</PRE>
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<P><B>Examples:</B>
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</P>
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2007-06-28 06:39:31 +08:00
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<PRE>change_box ortho
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change_box triclinic
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2007-06-28 04:56:05 +08:00
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</PRE>
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<P><B>Description:</B>
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</P>
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2007-06-28 06:39:31 +08:00
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<P>By default LAMMPS runs a simulation in an orthogonal, axis-aligned
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simulation box. LAMMPS can also run simulations in <A HREF = "Section_howto.html#4_12">non-orthogonal
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(triclinic) simulation boxes</A>. A box is
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defined as either orthogonal or non-orthogonal when it is created via
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the <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read_data</A>, or
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<A HREF = "read_restart.html">read_restart</A> commands.
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2007-06-28 04:56:05 +08:00
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</P>
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2007-06-28 06:39:31 +08:00
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<P>This command allows you to toggle the existing simulation box from
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orthogonal to non-orthogonal and vice versa. For example, an initial
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equilibration simulation can be run in an orthogonal box, the box can
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be toggled to non-orthogonal, and then a <A HREF = "Section_howto.html#4_13">non-equilibrium MD (NEMD)
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simulation</A> can be run with deformation via
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the <A HREF = "fix_deform.html">fix deform</A> command.
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2007-06-28 04:56:05 +08:00
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</P>
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2007-06-28 06:39:31 +08:00
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<P>Note that if the simulation box is currently non-orthogonal and has
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non-zero tilt in xy, yz, or xz, then it cannot be converted to an
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orthogonal box.
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2007-06-28 04:56:05 +08:00
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</P>
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<P><B>Restrictions:</B>
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</P>
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2007-08-04 03:53:18 +08:00
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<P>At the point in the input script when this command is issued, no
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<A HREF = "dump.html">dumps</A> can be active, nor can a <A HREF = "fix_ave_spatial.html">fix
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ave/spatial</A> or <A HREF = "fix_deform.html">fix deform</A> be
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active. This is because these commands test whether the simulation
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box is orthogonal when they are first issued. Note that these
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commmands can appear in your script before a change_box command is
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issued, so long as an <A HREF = "undump.html">undump</A> or <A HREF = "unfix.html">unfix</A>
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command is also used to turn them off.
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2007-06-28 04:56:05 +08:00
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</P>
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2007-06-28 06:39:31 +08:00
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<P><B>Related commands:</B> none
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</P>
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2007-06-28 06:39:31 +08:00
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<P><B>Default:</B> none
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2007-06-28 04:56:05 +08:00
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</P>
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</HTML>
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