diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html index 9496394e89..42704cf368 100644 --- a/doc/compute_pe_atom.html +++ b/doc/compute_pe_atom.html @@ -51,6 +51,12 @@ E.g. 1/4 of the dihedral energy to each of the 4 atoms. pairwise interactions between 1-4 atoms. The energy contribution of these terms is included in the pair energy, not the dihedral energy.
+The KSpace contribution is calculated using the method in +(Heyes) for the Ewald method and a related method for PPPM, +as specified by the kspace_style pppm command. +For PPPM, the calcluation requires 1 extra FFT each timestep that +per-atom stress is calculated. +
As an example of per-atom potential energy compared to total potential energy, these lines in an input script should yield the same result in the last 2 columns of thermo output: @@ -81,4 +87,10 @@ stress/atom
Default: none
+(Heyes) Heyes, Phys Rev B 49, 755 (1994), +