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improper_style distance command
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improper_style cossq/omp command
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improper_style cvff command
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improper_style cvff/omp command
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improper_style distance command
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improper_style fourier command
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improper_style harmonic command
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improper_style harmonic/intel command
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improper_style harmonic/kk command
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improper_style harmonic/omp command
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improper_style hybrid command
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improper_style none command
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improper_style ring command
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improper_style ring/omp command
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improper_style umbrella command
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improper_style umbrella/omp command
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improper_style distance command
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<span
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improper_style distance command
</h1>
<div
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<h2>
Syntax
</h2>
<p>
improper_style distance
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Examples
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<pre
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improper_style distance
improper_coeff 1 80.0 100.0
</pre>
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<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>
<hr
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"docutils"
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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=
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>
Making LAMMPS
</span></a>
section for more info on packages.
</p>
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>
<h2>
Related commands
</h2>
<p><a
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href=
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><span
class=
"doc"
>
improper_coeff
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
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