forked from lijiext/lammps
93 lines
3.2 KiB
HTML
93 lines
3.2 KiB
HTML
<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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<H3>pair_style soft command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style soft cutoff
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</PRE>
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<UL><LI>cutoff = global cutoff for soft interactions (distance units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style soft 2.5
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pair_coeff * * 0.0 60.0
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pair_coeff 1 1 0.0 60.0 3.0
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Style <I>soft</I> computes pairwise interactions with the formula
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</P>
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<CENTER><IMG SRC = "Eqs/pair_soft.jpg">
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</CENTER>
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<P>It is useful for pushing apart overlapping atoms, since it does not
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blow up as r goes to 0. A is a pre-factor that varies in time from
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the start to the end of the run. The <A HREF = "run.html">run</A> command documents
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how to make the ramping take place across multiple runs. Rc is the
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cutoff. See the <A HREF = "fix_nve_limit.html">fix nve/limit</A> command for
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another way to push apart overlapping atoms.
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</P>
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<P>The following coefficients must be defined for each pair of atom types
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via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
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or in the data file or restart files read by the
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<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
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commands, or by mixing as described below:
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</P>
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<UL><LI>Astart (energy units)
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<LI>Astop (energy units)
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<LI>cutoff (distance units)
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</UL>
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<P>Astart and Astop are the values of the prefactor at the start and end
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of the next run. At intermediate times the value of A will be ramped
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between these 2 values. Note that before performing a 2nd run, you
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will want to adjust the values of Astart and Astop for all type pairs,
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or switch to a new pair style.
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</P>
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<P>The last coefficient is optional. If not specified, the global soft
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cutoff is used.
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</P>
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<HR>
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<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
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</P>
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<P>For atom type pairs I,J and I != J, the Astart, Astop coefficients and
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cutoff distance for this pair style can be mixed. Astart and Atop are
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always mixed via a <I>geometric</I> rule. The cutoff is mixed according to
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the pair_modify mix value. The default mix value is <I>geometric</I>. See
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the "pair_modify" command for details.
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</P>
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<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
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shift option, since the pair interaction goes to 0.0 at the cutoff.
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</P>
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<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
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relevant for this pair style.
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</P>
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<P>This pair style writes its information to <A HREF = "restart.html">binary restart
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files</A>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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</P>
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<P>This pair style can only be used via the <I>pair</I> keyword of the
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<A HREF = "run_style.html">run_style respa</A> command. It does not support the
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<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
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</P>
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<HR>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_limit.html">fix nve/limit</A>
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</P>
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<P><B>Default:</B> none
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</P>
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</HTML>
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