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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8154 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-23 14:45:27 +00:00
parent 365218d56f
commit 68f5b6d394
2 changed files with 26 additions and 19 deletions
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22
doc/compute_group_group.html
View File

@ -23,10 +23,11 @@
<LI>zero or more keyword/value pairs may be appended
<LI>keyword = <I>pair</I> or <I>kspace</I>
<LI>keyword = <I>pair</I> or <I>kspace</I> or <I>boundary</I>
<PRE> <I>pair</I> value = <I>yes</I> or <I>no</I>
<I>kspace</I> value = <I>yes</I> or <I>no</I>
<I>kspace</I> value = <I>yes</I> or <I>no</I>
<I>boundary</I> value = <I>yes</I> or <I>no</I>
</PRE>
</UL>
@ -51,14 +52,17 @@ include the force on the compute group atoms due to pairwise
interactions with atoms in the specified group2.
</P>
<P>If the <I>kspace</I> keyword is set to <I>yes</I>, which is not the default, and
if a <A HREF = "kspace_style.html">kspace_style</A> is defined, then the the
interaction energy will include a Kspace component which is the
long-range Coulombic energy between all the atoms in the first group
and all the atoms in the 2nd group. group. Likewise, the interaction
force calculated by this compute will include the force on the compute
group atoms due to long-range Coulombic interactions with atoms in the
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
Coulombic energy between all the atoms in the first group and all the
atoms in the 2nd group. group. Likewise, the interaction force
calculated by this compute will include the force on the compute group
atoms due to long-range Coulombic interactions with atoms in the
specified group2.
</P>
<P>If the <I>boundary</I> keyword is set to <I>yes</I>, and <I>kspace</I> contributions
are included, then ...
</P>
<P>This compute does not calculate any bond or angle or dihedral or
improper interactions between atoms in the two groups.
</P>
@ -112,6 +116,6 @@ The <I>ewald</I> and <I>pppm</I> styles do.
</P>
<P><B>Default:</B>
</P>
<P>The option defaults are pair = yes and kspace = no.
<P>The option defaults are pair = yes, kspace = no, and boundary = yes.
</P>
</HTML>

23
doc/compute_group_group.txt
View File

@ -16,12 +16,12 @@ ID, group-ID are documented in "compute"_compute.html command :ulb,l
group/group = style name of this compute command :l
group2-ID = group ID of second (or same) group :l
zero or more keyword/value pairs may be appended :l
keyword = {pair} or {kspace} :l
keyword = {pair} or {kspace} or {boundary} :l
{pair} value = {yes} or {no}
{kspace} value = {yes} or {no} :pre
{kspace} value = {yes} or {no}
{boundary} value = {yes} or {no} :pre
:ule
[Examples:]
compute 1 lower group/group upper
@ -43,14 +43,17 @@ include the force on the compute group atoms due to pairwise
interactions with atoms in the specified group2.
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 the
interaction energy will include a Kspace component which is the
long-range Coulombic energy between all the atoms in the first group
and all the atoms in the 2nd group. group. Likewise, the interaction
force calculated by this compute will include the force on the compute
group atoms due to long-range Coulombic interactions with atoms in the
if a "kspace_style"_kspace_style.html is defined, then the interaction
energy will include a Kspace component which is the long-range
Coulombic energy between all the atoms in the first group and all the
atoms in the 2nd group. group. Likewise, the interaction force
calculated by this compute will include the force on the compute group
atoms due to long-range Coulombic interactions with atoms in the
specified group2.
If the {boundary} keyword is set to {yes}, and {kspace} contributions
are included, then ...
This compute does not calculate any bond or angle or dihedral or
improper interactions between atoms in the two groups.
@ -104,4 +107,4 @@ The {ewald} and {pppm} styles do.
[Default:]
The option defaults are pair = yes and kspace = no.
The option defaults are pair = yes, kspace = no, and boundary = yes.