(ef2edfbd) · Commits · 郑智淋 / lammps

doc/improper_coeff.html

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		@@ -70,6 +70,7 @@ specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A> c
		<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
		<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
		<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
		<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper
		</UL>
		<P>There are also additional improper styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

doc/improper_coeff.txt

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		@@ -66,7 +66,8 @@ specified by the associated "improper_coeff"_improper_coeff.html command:

		"improper_style class2"_improper_class2.html - COMPASS (class 2) improper
		"improper_style cvff"_improper_cvff.html - CVFF improper
		"improper_style harmonic"_improper_harmonic.html - harmonic improper :ul
		"improper_style harmonic"_improper_harmonic.html - harmonic improper
		"improper_style umbrella"_improper_umbrella.html - DREIDING improper :ul

		There are also additional improper styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

doc/improper_style.html

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Original line number	Diff line number	Diff line
		@@ -67,6 +67,7 @@ specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A> c
		<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
		<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
		<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
		<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper
		</UL>
		<P>There are also additional improper styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

doc/improper_style.txt

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		@@ -63,7 +63,8 @@ specified by the associated "improper_coeff"_improper_coeff.html command:

		"improper_style class2"_improper_class2.html - COMPASS (class 2) improper
		"improper_style cvff"_improper_cvff.html - CVFF improper
		"improper_style harmonic"_improper_harmonic.html - harmonic improper :ul
		"improper_style harmonic"_improper_harmonic.html - harmonic improper
		"improper_style umbrella"_improper_umbrella.html - DREIDING improper :ul

		There are also additional improper styles submitted by users which are
		included in the LAMMPS distribution. The list of these with links to

doc/improper_umbrella.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>improper_style umbrella command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>improper_style umbrella
		</PRE>
		<P><B>Examples:</B>
		</P>
		<PRE>improper_style umbrella
		improper_coeff 1 100.0 180.0
		</PRE>
		<P><B>Description:</B>
		</P>
		<P>The <I>umbrella</I> improper style uses the following potential, which is
		commonly referred to as a classic inversion and used in the
		<A HREF = "Section_howto.html#4_4">DREIDING</A> force field:
		</P>
		<CENTER><IMG SRC = "Eqs/improper_umbrella.jpg">
		</CENTER>
		<P>where K is the force constant and omega is the angle between the IL
		axis and the IJK plane:
		</P>
		<CENTER><IMG SRC = "Eqs/umbrella.jpg">
		</CENTER>
		<P>If omega0 = 0 the potential term has a minimum for the planar
		structure. Otherwise it has two minima at +/- omega0, with a barrier
		in between.
		</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 improper type via
		the <A HREF = "improper_coeff.html">improper_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)
		<LI>omega0 (degrees)
		</UL>
		<P><B>Restrictions:</B>
		</P>
		<P>This improper 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 = "improper_coeff.html">improper_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>

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