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.
The option defaults are pair = yes, kspace = no, and boundary = yes.
+Bogusz et al, J Chem Phys, 108, 7070 (1998) +