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rLAMMPS lammps
angle_charmm.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 charmm command
</H3>
<H3>
angle_style charmm/kk command
</H3>
<H3>
angle_style charmm/omp command
</H3>
<P><B>
Syntax:
</B>
</P>
<PRE>
angle_style charmm
</PRE>
<P><B>
Examples:
</B>
</P>
<PRE>
angle_style charmm
angle_coeff 1 300.0 107.0 50.0 3.0
</PRE>
<P><B>
Description:
</B>
</P>
<P>
The
<I>
charmm
</I>
angle style uses the potential
</P>
<CENTER><IMG
SRC =
"Eqs/angle_charmm.jpg"
>
</CENTER>
<P>
with an additional Urey_Bradley term based on the distance
<I>
r
</I>
between
the 1st and 3rd atoms in the angle. K, theta0, Kub, and Rub are
coefficients defined for each angle type.
</P>
<P>
See
<A
HREF =
"#MacKerell"
>
(MacKerell)
</A>
for a description of the CHARMM force
field.
</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, or in
the data file or restart files read by the
<A
HREF =
"read_data.html"
>
read_data
</A>
or
<A
HREF =
"read_restart.html"
>
read_restart
</A>
commands:
</P>
<UL><LI>
K (energy/radian^2)
<LI>
theta0 (degrees)
<LI>
K_ub (energy/distance^2)
<LI>
r_ub (distance)
</UL>
<P>
Theta0 is specified in degrees, but LAMMPS converts it to radians
internally; hence the units of K are in energy/radian^2.
</P>
<HR>
<P>
Styles with a
<I>
cuda
</I>
,
<I>
gpu
</I>
,
<I>
intel
</I>
,
<I>
kk
</I>
,
<I>
omp
</I>
, or
<I>
opt
</I>
suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in
<A
HREF =
"Section_accelerate.html"
>
Section_accelerate
</A>
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
</P>
<P>
These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
KOKKOS, USER-OMP and OPT packages, respectively. They are only
enabled if LAMMPS was built with those packages. See the
<A
HREF =
"Section_start.html#start_3"
>
Making
LAMMPS
</A>
section for more info.
</P>
<P>
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the
<A
HREF =
"Section_start.html#start_7"
>
-suffix command-line
switch
</A>
when you invoke LAMMPS, or you can
use the
<A
HREF =
"suffix.html"
>
suffix
</A>
command in your input script.
</P>
<P>
See
<A
HREF =
"Section_accelerate.html"
>
Section_accelerate
</A>
of the manual for
more instructions on how to use the accelerated styles effectively.
</P>
<HR>
<P><B>
Restrictions:
</B>
</P>
<P>
This angle style can only be used if LAMMPS was built with the
MOLECULE package (which it is by default). 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>
</P>
<P><B>
Default:
</B>
none
</P>
<HR>
<A
NAME =
"MacKerell"
></A>
<P><B>
(MacKerell)
</B>
MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
</P>
</HTML>
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