(71d14494) · Commits · 郑智淋 / lammps

doc/Section_commands.html

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		@@ -354,16 +354,16 @@ full description:
		<DIV ALIGN=center><TABLE BORDER=1 >
		<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_airebo.html">airebo</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/cut</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long</A></TD><TD ><A HREF = "pair_colloid.html">colloid</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD><TD ><A HREF = "pair_dpd.html">dpd</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD><TD ><A HREF = "pair_gran.html">gran/hertzian</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/history</A></TD><TD ><A HREF = "pair_gran.html">gran/no_history</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD><TD ><A HREF = "pair_morse.html">morse</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD><TD ><A HREF = "pair_sw.html">sw</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
		<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD ><A HREF = "pair_dipole.html">dipole/cut</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd</A></TD><TD ><A HREF = "pair_eam.html">eam</A></TD><TD ><A HREF = "pair_eam.html">eam/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/alloy</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy/opt</A></TD><TD ><A HREF = "pair_eam.html">eam/fs</A></TD><TD ><A HREF = "pair_eam.html">eam/fs/opt</A></TD><TD ><A HREF = "pair_gayberne.html">gayberne</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_gran.html">gran/hertzian</A></TD><TD ><A HREF = "pair_gran.html">gran/history</A></TD><TD ><A HREF = "pair_gran.html">gran/no_history</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/opt</A></TD><TD ><A HREF = "pair_class2.html">lj/class2</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/opt</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/long/tip4p</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD ><A HREF = "pair_lj_smooth.html">lj/smooth</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD ><A HREF = "pair_meam.html">meam</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_morse.html">morse</A></TD><TD ><A HREF = "pair_morse.html">morse/opt</A></TD><TD ><A HREF = "pair_resquared.html">resquared</A></TD><TD ><A HREF = "pair_soft.html">soft</A></TD></TR>
		<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw</A></TD><TD ><A HREF = "pair_table.html">table</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff</A></TD><TD ><A HREF = "pair_yukawa.html">yukawa</A>
		</TD></TR></TABLE></DIV>

		<P>These are pair styles contributed by users, which can be used if

doc/Section_commands.txt

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		@@ -477,6 +477,7 @@ full description:
		"buck/coul/long"_pair_buck.html,
		"colloid"_pair_colloid.html,
		"coul/cut"_pair_coul.html,
		"coul/debye"_pair_coul.html,
		"coul/long"_pair_coul.html,
		"dipole/cut"_pair_dipole.html,
		"dpd"_pair_dpd.html,

doc/pair_coul.html

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		@@ -11,14 +11,18 @@

		<H3>pair_style coul/cut command
		</H3>
		<H3>pair_style coul/debye command
		</H3>
		<H3>pair_style coul/long command
		</H3>
		<P><B>Syntax:</B>
		</P>
		<PRE>pair_style coul/cut cutoff
		pair_style coul/debye kappa cutoff
		pair_style coul/long cutoff
		</PRE>
		<UL><LI>cutoff = global cutoff for Coulombic interactions
		<LI>kappa = Debye length (inverse distance units)
		</UL>
		<P><B>Examples:</B>
		</P>
		@@ -26,6 +30,10 @@ pair_style coul/long cutoff
		pair_coeff * *
		pair_coeff 2 2 3.5
		</PRE>
		<PRE>pair_style coul/debye 1.4 3.0
		pair_coeff * *
		pair_coeff 2 2 3.5
		</PRE>
		<PRE>pair_style coul/long 10.0
		pair_coeff * *
		</PRE>
		@@ -41,6 +49,14 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
		by the <A HREF = "dielectric.html">dielectric</A> command. The cutoff Rc truncates
		the interaction distance.
		</P>
		<P>Style <I>coul/debye</I> adds an additional exp() damping factor to the
		Coulombic term, given by
		</P>
		<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
		</CENTER>
		<P>where kappa is the Debye length. This potential is another way to
		mimic the screening effect of a polar solvent.
		</P>
		<P>Style <I>coul/long</I> computes the same Coulombic interactions as style
		<I>coul/cut</I> except that an additional damping factor is applied so it
		can be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
		@@ -63,9 +79,9 @@ commands, or by mixing as described below:
		</P>
		<UL><LI>cutoff (distance units)
		</UL>
		<P>For <I>coul/cut</I>, the cutoff coefficient is optional. If it is not used
		(as in som of the examples above), the default global value specified
		in the pair_style command is used.
		<P>For <I>coul/cut</I> and <I>coul/debye</I>, the cutoff coefficient is optional.
		If it is not used (as in some of the examples above), the default
		global value specified in the pair_style command is used.
		</P>
		<P>For <I>coul/long</I> no cutoff can be specified for an individual I,J type
		pair via the pair_coeff command. All type pairs use the same global

doc/pair_coul.txt

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		@@ -7,14 +7,17 @@
		:line

		pair_style coul/cut command :h3
		pair_style coul/debye command :h3
		pair_style coul/long command :h3

		[Syntax:]

		pair_style coul/cut cutoff
		pair_style coul/debye kappa cutoff
		pair_style coul/long cutoff :pre

		cutoff = global cutoff for Coulombic interactions :ul
		cutoff = global cutoff for Coulombic interactions
		kappa = Debye length (inverse distance units) :ul

		[Examples:]

		@@ -22,6 +25,10 @@ pair_style coul/cut 2.5
		pair_coeff * *
		pair_coeff 2 2 3.5 :pre

		pair_style coul/debye 1.4 3.0
		pair_coeff * *
		pair_coeff 2 2 3.5 :pre

		pair_style coul/long 10.0
		pair_coeff * * :pre

		@@ -37,6 +44,14 @@ the 2 atoms, and epsilon is the dielectric constant which can be set
		by the "dielectric"_dielectric.html command. The cutoff Rc truncates
		the interaction distance.

		Style {coul/debye} adds an additional exp() damping factor to the
		Coulombic term, given by

		:c,image(Eqs/pair_debye.jpg)

		where kappa is the Debye length. This potential is another way to
		mimic the screening effect of a polar solvent.

		Style {coul/long} computes the same Coulombic interactions as style
		{coul/cut} except that an additional damping factor is applied so it
		can be used in conjunction with the "kspace_style"_kspace_style.html
		@@ -59,9 +74,9 @@ commands, or by mixing as described below:

		cutoff (distance units) :ul

		For {coul/cut}, the cutoff coefficient is optional. If it is not used
		(as in som of the examples above), the default global value specified
		in the pair_style command is used.
		For {coul/cut} and {coul/debye}, the cutoff coefficient is optional.
		If it is not used (as in some of the examples above), the default
		global value specified in the pair_style command is used.

		For {coul/long} no cutoff can be specified for an individual I,J type
		pair via the pair_coeff command. All type pairs use the same global

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