Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F96492835
angle_sdk.html
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Dec 27, 06:32
Size
1 KB
Mime Type
text/html
Expires
Sun, Dec 29, 06:32 (2 d)
Engine
blob
Format
Raw Data
Handle
19826899
Attached To
rLAMMPS lammps
angle_sdk.html
View Options
<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>
Event Timeline
Log In to Comment