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angle_style sdk command
—
LAMMPS documentation
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<li><a
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"#"
>
angle_style sdk command
</a><ul>
<li><a
class=
"reference internal"
href=
"#syntax"
>
Syntax
</a></li>
<li><a
class=
"reference internal"
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>
Examples
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<li><a
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Description
</a></li>
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"reference internal"
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"#restrictions"
>
Restrictions
</a></li>
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Related commands
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angle_style sdk command
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Commands
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<span
id=
"index-0"
></span><h1>
angle_style sdk command
</h1>
<div
class=
"section"
id=
"syntax"
>
<h2>
Syntax
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
angle_style
</span>
<span
class=
"n"
>
sdk
</span>
</pre></div>
</div>
<div
class=
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><div
class=
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><pre><span></span><span
class=
"n"
>
angle_style
</span>
<span
class=
"n"
>
sdk
</span><span
class=
"o"
>
/
</span><span
class=
"n"
>
omp
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"examples"
>
<h2>
Examples
</h2>
<div
class=
"highlight-default"
><div
class=
"highlight"
><pre><span></span><span
class=
"n"
>
angle_style
</span>
<span
class=
"n"
>
sdk
</span>
<span
class=
"n"
>
angle_coeff
</span>
<span
class=
"mi"
>
1
</span>
<span
class=
"mf"
>
300.0
</span>
<span
class=
"mf"
>
107.0
</span>
</pre></div>
</div>
</div>
<div
class=
"section"
id=
"description"
>
<h2>
Description
</h2>
<p>
The
<em>
sdk
</em>
angle style is a combination of the harmonic angle potential,
</p>
<img
alt=
"_images/angle_harmonic.jpg"
class=
"align-center"
src=
"_images/angle_harmonic.jpg"
/>
<p>
where theta0 is the equilibrium value of the angle and K a prefactor,
with the
<em>
repulsive
</em>
part of the non-bonded
<em>
lj/sdk
</em>
pair style
between the atoms 1 and 3. This angle potential is intended for
coarse grained MD simulations with the CMM parametrization using the
<a
class=
"reference internal"
href=
"pair_sdk.html"
><span
class=
"doc"
>
pair_style lj/sdk
</span></a>
. Relative to the pair_style
<em>
lj/sdk
</em>
, however, the energy is shifted by
<em>
epsilon
</em>
, to avoid sudden
jumps. Note that the usual 1/2 factor is included in K.
</p>
<p>
The following coefficients must be defined for each angle type via the
<a
class=
"reference internal"
href=
"angle_coeff.html"
><span
class=
"doc"
>
angle_coeff
</span></a>
command as in the example above:
</p>
<ul
class=
"simple"
>
<li>
K (energy/radian^2)
</li>
<li>
theta0 (degrees)
</li>
</ul>
<p>
Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.
The also required
<em>
lj/sdk
</em>
parameters will be extracted automatically
from the pair_style.
</p>
</div>
<div
class=
"section"
id=
"restrictions"
>
<h2>
Restrictions
</h2>
<p>
This angle style can only be used if LAMMPS was built with the
USER-CG-CMM package. See the
<span
class=
"xref std std-ref"
>
Making LAMMPS
</span>
section for more info on packages.
</p>
</div>
<div
class=
"section"
id=
"related-commands"
>
<h2>
Related commands
</h2>
<p><a
class=
"reference internal"
href=
"angle_coeff.html"
><span
class=
"doc"
>
angle_coeff
</span></a>
,
<a
class=
"reference internal"
href=
"angle_harmonic.html"
><span
class=
"doc"
>
angle_style harmonic
</span></a>
,
<a
class=
"reference internal"
href=
"pair_sdk.html"
><span
class=
"doc"
>
pair_style lj/sdk
</span></a>
,
<a
class=
"reference internal"
href=
"pair_sdk.html"
><span
class=
"doc"
>
pair_style lj/sdk/coul/long
</span></a></p>
<p><strong>
Default:
</strong>
none
</p>
</div>
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Copyright 2013 Sandia Corporation.
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