git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -69,6 +69,7 @@ specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command
|
||||
<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
|
||||
<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
|
||||
<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
|
||||
<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
|
||||
<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
|
||||
<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
|
||||
<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle
|
||||
|
||||
@ -66,6 +66,7 @@ specified by the associated "angle_coeff"_angle_coeff.html command:
|
||||
"angle_style class2"_angle_class2.html - COMPASS (class 2) angle
|
||||
"angle_style cosine"_angle_cosine.html - cosine angle potential
|
||||
"angle_style cosine/delta"_angle_cosine_delta.html - difference of cosines angle potential
|
||||
"angle_style cosine/periodic"_angle_cosine_periodic.html - DREIDING angle
|
||||
"angle_style cosine/squared"_angle_cosine_squared.html - cosine squared angle potential
|
||||
"angle_style harmonic"_angle_harmonic.html - harmonic angle
|
||||
"angle_style table"_angle_table.html - tabulated by angle :ul
|
||||
|
||||
70
doc/angle_cosine_periodic.html
Normal file
70
doc/angle_cosine_periodic.html
Normal file
@ -0,0 +1,70 @@
|
||||
<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 cosine/periodic command
|
||||
</H3>
|
||||
<P><B>Syntax:</B>
|
||||
</P>
|
||||
<PRE>angle_style cosine/periodic
|
||||
</PRE>
|
||||
<P><B>Examples:</B>
|
||||
</P>
|
||||
<PRE>angle_style cosine/periodic
|
||||
angle_coeff * 75.0 1 6
|
||||
</PRE>
|
||||
<P><B>Description:</B>
|
||||
</P>
|
||||
<P>The <I>cosine/periodic</I> angle style uses the following potential, which
|
||||
is commonly used in the <A HREF = "Section_howto.html#4_4">DREIDING</A> force field,
|
||||
particularly for organometallic systems where <I>n</I> = 4 might be used
|
||||
for an octahedral complex and <I>n</I> = 3 might be used for a trigonal
|
||||
center:
|
||||
</P>
|
||||
<CENTER><IMG SRC = "Eqs/angle_cosine_periodic.jpg">
|
||||
</CENTER>
|
||||
<P>where C, B and n are coefficients defined for each angle type.
|
||||
</P>
|
||||
<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING 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>C (energy)
|
||||
<LI>B = 1 or -1
|
||||
<LI>n = 1, 2, 3, 4, 5 or 6 for periodicity
|
||||
</UL>
|
||||
<P>Note that the prefactor C is specified and not the overall force
|
||||
constant K = C / n^2. When B = 1, it leads to a minimum for the
|
||||
linear geometry. When B = -1, it leads to a maximum for the linear
|
||||
geometry.
|
||||
</P>
|
||||
<P><B>Restrictions:</B>
|
||||
</P>
|
||||
<P>This angle style can only be used if LAMMPS was built with the
|
||||
"molecular" package (which it is by default). See the <A HREF = "Section_start.html#2_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 = "Mayo"></A>
|
||||
|
||||
<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
|
||||
(1990).
|
||||
</P>
|
||||
</HTML>
|
||||
64
doc/angle_cosine_periodic.txt
Normal file
64
doc/angle_cosine_periodic.txt
Normal file
@ -0,0 +1,64 @@
|
||||
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
|
||||
|
||||
:link(lws,http://lammps.sandia.gov)
|
||||
:link(ld,Manual.html)
|
||||
:link(lc,Section_commands.html#comm)
|
||||
|
||||
:line
|
||||
|
||||
angle_style cosine/periodic command :h3
|
||||
|
||||
[Syntax:]
|
||||
|
||||
angle_style cosine/periodic :pre
|
||||
|
||||
[Examples:]
|
||||
|
||||
angle_style cosine/periodic
|
||||
angle_coeff * 75.0 1 6 :pre
|
||||
|
||||
[Description:]
|
||||
|
||||
The {cosine/periodic} angle style uses the following potential, which
|
||||
is commonly used in the "DREIDING"_Section_howto.html#4_4 force field,
|
||||
particularly for organometallic systems where {n} = 4 might be used
|
||||
for an octahedral complex and {n} = 3 might be used for a trigonal
|
||||
center:
|
||||
|
||||
:c,image(Eqs/angle_cosine_periodic.jpg)
|
||||
|
||||
where C, B and n are coefficients defined for each angle type.
|
||||
|
||||
See "(Mayo)"_#Mayo for a description of the DREIDING force field
|
||||
|
||||
The following coefficients must be defined for each angle type via the
|
||||
"angle_coeff"_angle_coeff.html command as in the example above, or in
|
||||
the data file or restart files read by the "read_data"_read_data.html
|
||||
or "read_restart"_read_restart.html commands:
|
||||
|
||||
C (energy)
|
||||
B = 1 or -1
|
||||
n = 1, 2, 3, 4, 5 or 6 for periodicity :ul
|
||||
|
||||
Note that the prefactor C is specified and not the overall force
|
||||
constant K = C / n^2. When B = 1, it leads to a minimum for the
|
||||
linear geometry. When B = -1, it leads to a maximum for the linear
|
||||
geometry.
|
||||
|
||||
[Restrictions:]
|
||||
|
||||
This angle style can only be used if LAMMPS was built with the
|
||||
"molecular" package (which it is by default). See the "Making
|
||||
LAMMPS"_Section_start.html#2_3 section for more info on packages.
|
||||
|
||||
[Related commands:]
|
||||
|
||||
"angle_coeff"_angle_coeff.html
|
||||
|
||||
[Default:] none
|
||||
|
||||
:line
|
||||
|
||||
:link(Mayo)
|
||||
[(Mayo)] Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
|
||||
(1990).
|
||||
@ -66,6 +66,7 @@ specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command
|
||||
<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
|
||||
<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
|
||||
<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
|
||||
<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
|
||||
<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
|
||||
<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
|
||||
<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle
|
||||
|
||||
@ -64,6 +64,7 @@ specified by the associated "angle_coeff"_angle_coeff.html command:
|
||||
"angle_style class2"_angle_class2.html - COMPASS (class 2) angle
|
||||
"angle_style cosine"_angle_cosine.html - cosine angle potential
|
||||
"angle_style cosine/delta"_angle_cosine_delta.html - difference of cosines angle potential
|
||||
"angle_style cosine/periodic"_angle_cosine_periodic.html - DREIDING angle
|
||||
"angle_style cosine/squared"_angle_cosine_squared.html - cosine squared angle potential
|
||||
"angle_style harmonic"_angle_harmonic.html - harmonic angle
|
||||
"angle_style table"_angle_table.html - tabulated by angle :ul
|
||||
|
||||
Reference in New Issue
Block a user