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Wed, Nov 27, 17:21
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Fri, Nov 29, 17:21 (2 d)
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rLAMMPS lammps
angle_sdk.html
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<HTML>
<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>
</CENTER>
<HR>
<H3>
angle_style sdk command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
angle_style sdk
</PRE>
<PRE>
angle_style sdk/omp
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
angle_style sdk
angle_coeff 1 300.0 107.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
sdk
</I>
angle style is a combination of the harmonic angle potential,
</P>
<CENTER><IMG
SRC =
"Eqs/angle_harmonic.jpg"
>
</CENTER>
<P>
where theta0 is the equilibrium value of the angle and K a prefactor,
with the
<I>
repulsive
</I>
part of the non-bonded
<I>
lj/sdk
</I>
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
HREF =
"pair_sdk.html"
>
pair_style lj/sdk
</A>
. Relative to the pair_style
<I>
lj/sdk
</I>
, however, the energy is shifted by
<I>
epsilon
</I>
, 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
HREF =
"angle_coeff.html"
>
angle_coeff
</A>
command as in the example above:
</P>
<UL><LI>
K (energy/radian^2)
<LI>
theta0 (degrees)
</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
<I>
lj/sdk
</I>
parameters will be extracted automatically
from the pair_style.
</P>
<P><B>
Restrictions:
</B>
</P>
<P>
This angle style can only be used if LAMMPS was built with the
USER-CG-CMM package. See the
<A
HREF =
"Section_start.html#start_3"
>
Making
LAMMPS
</A>
section for more info on packages.
</P>
<P><B>
Related commands:
</B>
</P>
<P><A
HREF =
"angle_coeff.html"
>
angle_coeff
</A>
,
<A
HREF =
"angle_harmonic.html"
>
angle_style
harmonic
</A>
,
<A
HREF =
"pair_sdk.html"
>
pair_style lj/sdk
</A>
,
<A
HREF =
"pair_sdk.html"
>
pair_style lj/sdk/coul/long
</A>
</P>
<P><B>
Default:
</B>
none
</P>
</HTML>
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