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