diff --git a/doc/compute_group_group.html b/doc/compute_group_group.html index 4673e4bf6a..268b1f68ca 100644 --- a/doc/compute_group_group.html +++ b/doc/compute_group_group.html @@ -55,13 +55,21 @@ interactions with atoms in the specified group2. if a kspace_style 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. +atoms in the 2nd 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 ... +

Normally the long-range Coulombic energy converges only when the net +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). 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 improper interactions between atoms in the two groups. @@ -82,7 +90,7 @@ costly than using a single compute with both keywords set to yes. The individual contributions can be summed in a variable if desired.

-

Thie document describes how the long-range +

This document describes how the long-range group-group calculations are performed.


@@ -118,4 +126,10 @@ The ewald and pppm styles do.

The option defaults are pair = yes, kspace = no, and boundary = yes.

+
+ + + +

Bogusz et al, J Chem Phys, 108, 7070 (1998) +

diff --git a/doc/compute_group_group.txt b/doc/compute_group_group.txt index 2e91889016..950961a6e6 100644 --- a/doc/compute_group_group.txt +++ b/doc/compute_group_group.txt @@ -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 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. +atoms in the 2nd 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 ... +Normally the long-range Coulombic energy converges only when the net +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 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 "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. :line @@ -108,3 +116,8 @@ The {ewald} and {pppm} styles do. [Default:] The option defaults are pair = yes, kspace = no, and boundary = yes. + +:line + +:link(Bogusz) +Bogusz et al, J Chem Phys, 108, 7070 (1998)