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improper_style distance command
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improper_style distance command
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<div
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<span
id=
"index-0"
></span><h1>
improper_style distance command
</h1>
<div
class=
"section"
id=
"syntax"
>
<h2>
Syntax
</h2>
<p>
improper_style distance
</p>
</div>
<div
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id=
"examples"
>
<h2>
Examples
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
improper_style
</span>
<span
class=
"n"
>
distance
</span>
<span
class=
"n"
>
improper_coeff
</span>
<span
class=
"mi"
>
1
</span>
<span
class=
"mf"
>
80.0
</span>
<span
class=
"mf"
>
100.0
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
The
<em>
distance
</em>
improper style uses the potential
</p>
<img
alt=
"_images/improper_dist-1.jpg"
class=
"align-center"
src=
"_images/improper_dist-1.jpg"
/>
<p>
where d is the distance between the central atom and the plane formed
by the other three atoms. If the 4 atoms in an improper quadruplet
(listed in the data file read by the
<a
class=
"reference internal"
href=
"read_data.html"
><span
class=
"doc"
>
read_data
</span></a>
command) are ordered I,J,K,L then the I-atom is assumed to be the
central atom.
</p>
<img
alt=
"_images/improper_distance.jpg"
class=
"align-center"
src=
"_images/improper_distance.jpg"
/>
<p>
Note that defining 4 atoms to interact in this way, does not mean that
bonds necessarily exist between I-J, J-K, or K-L, as they would in a
linear dihedral. Normally, the bonds I-J, I-K, I-L would exist for an
improper to be defined between the 4 atoms.
</p>
<p>
The following coefficients must be defined for each improper type via
the improper_coeff command as in the example above, or in the data
file or restart files read by the read_data or read_restart commands:
</p>
<ul
class=
"simple"
>
<li>
K_2 (energy/distance^2)
</li>
<li>
K_4 (energy/distance^4)
</li>
</ul>
</div>
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>
<h2>
Restrictions
</h2>
<p>
This improper style can only be used if LAMMPS was built with the
USER-MISC package. See the
<a
class=
"reference internal"
href=
"Section_start.html#start-3"
><span
class=
"std std-ref"
>
Making LAMMPS
</span></a>
section for more info on packages.
</p>
</div>
<div
class=
"section"
id=
"related-commands"
>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"improper_coeff.html"
><span
class=
"doc"
>
improper_coeff
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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