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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8177 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2012-05-24 13:14:18 +00:00
parent a49679cfff
commit bdbd3abf3f
2 changed files with 41 additions and 14 deletions
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28
doc/compute_group_group.html
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@ -55,13 +55,21 @@ interactions with atoms in the specified group2.
if a <A HREF = "kspace_style.html">kspace_style</A> is defined, then the interaction if a <A HREF = "kspace_style.html">kspace_style</A> is defined, then the interaction
energy will include a Kspace component which is the long-range energy will include a Kspace component which is the long-range
Coulombic energy between all the atoms in the first group and all the Coulombic energy between all the atoms in the first group and all the
atoms in the 2nd group. group. Likewise, the interaction force atoms in the 2nd group. Likewise, the interaction force calculated by
calculated by this compute will include the force on the compute group this compute will include the force on the compute group atoms due to
atoms due to long-range Coulombic interactions with atoms in the long-range Coulombic interactions with atoms in the specified group2.
specified group2.
</P> </P>
<P>If the <I>boundary</I> keyword is set to <I>yes</I>, and <I>kspace</I> contributions <P>Normally the long-range Coulombic energy converges only when the net
are included, then ... charge of the unit cell is zero. However, one can assume the net
charge of the system is neutralized by a uniform background plasma,
and a correction to the system energy can be applied to reduce
artifacts. For more information see <A HREF = "#Bogusz">(Bogusz)</A>. If the
<I>boundary</I> keyword is set to <I>yes</I>, which is the default, and <I>kspace</I>
contributions are included, then this energy correction term will be
added to the total group-group energy. This correction term does not
affect the force calculation and will be zero if one or both of the
groups are charge neutral. This energy correction term is the same as
that included in the regular Ewald and PPPM routines.
</P> </P>
<P>This compute does not calculate any bond or angle or dihedral or <P>This compute does not calculate any bond or angle or dihedral or
improper interactions between atoms in the two groups. improper interactions between atoms in the two groups.
@ -82,7 +90,7 @@ costly than using a single compute with both keywords set to <I>yes</I>.
The individual contributions can be summed in a The individual contributions can be summed in a
<A HREF = "variable.html">variable</A> if desired. <A HREF = "variable.html">variable</A> if desired.
</P> </P>
<P>Thie <A HREF = "PDF/kspace.pdf">document</A> describes how the long-range <P>This <A HREF = "PDF/kspace.pdf">document</A> describes how the long-range
group-group calculations are performed. group-group calculations are performed.
</P> </P>
<HR> <HR>
@ -118,4 +126,10 @@ The <I>ewald</I> and <I>pppm</I> styles do.
</P> </P>
<P>The option defaults are pair = yes, kspace = no, and boundary = yes. <P>The option defaults are pair = yes, kspace = no, and boundary = yes.
</P> </P>
<HR>
<A NAME = "Bogusz"></A>
<P>Bogusz et al, J Chem Phys, 108, 7070 (1998)
</P>
</HTML> </HTML>

27
doc/compute_group_group.txt
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@ -46,13 +46,21 @@ If the {kspace} keyword is set to {yes}, which is not the default, and
if a "kspace_style"_kspace_style.html is defined, then the interaction if a "kspace_style"_kspace_style.html is defined, then the interaction
energy will include a Kspace component which is the long-range energy will include a Kspace component which is the long-range
Coulombic energy between all the atoms in the first group and all the Coulombic energy between all the atoms in the first group and all the
atoms in the 2nd group. group. Likewise, the interaction force atoms in the 2nd group. Likewise, the interaction force calculated by
calculated by this compute will include the force on the compute group this compute will include the force on the compute group atoms due to
atoms due to long-range Coulombic interactions with atoms in the long-range Coulombic interactions with atoms in the specified group2.
specified group2.
If the {boundary} keyword is set to {yes}, and {kspace} contributions Normally the long-range Coulombic energy converges only when the net
are included, then ... charge of the unit cell is zero. However, one can assume the net
charge of the system is neutralized by a uniform background plasma,
and a correction to the system energy can be applied to reduce
artifacts. For more information see "(Bogusz)"_#Bogusz. If the
{boundary} keyword is set to {yes}, which is the default, and {kspace}
contributions are included, then this energy correction term will be
added to the total group-group energy. This correction term does not
affect the force calculation and will be zero if one or both of the
groups are charge neutral. This energy correction term is the same as
that included in the regular Ewald and PPPM routines.
This compute does not calculate any bond or angle or dihedral or This compute does not calculate any bond or angle or dihedral or
improper interactions between atoms in the two groups. improper interactions between atoms in the two groups.
@ -73,7 +81,7 @@ costly than using a single compute with both keywords set to {yes}.
The individual contributions can be summed in a The individual contributions can be summed in a
"variable"_variable.html if desired. "variable"_variable.html if desired.
Thie "document"_PDF/kspace.pdf describes how the long-range This "document"_PDF/kspace.pdf describes how the long-range
group-group calculations are performed. group-group calculations are performed.
:line :line
@ -108,3 +116,8 @@ The {ewald} and {pppm} styles do.
[Default:] [Default:]
The option defaults are pair = yes, kspace = no, and boundary = yes. The option defaults are pair = yes, kspace = no, and boundary = yes.
:line
:link(Bogusz)
Bogusz et al, J Chem Phys, 108, 7070 (1998)