diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html index bb562c6707..67b333fe47 100644 --- a/doc/compute_pe_atom.html +++ b/doc/compute_pe_atom.html @@ -55,6 +55,14 @@ 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.

+

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: +

+
compute		peratom all pe/atom
+compute		p all sum c_peratom
+thermo_style	custom step temp etotal press pe c_p 
+

IMPORTANT NOTE: The per-atom energy does NOT include contributions due to long-range Coulombic interactions (via the kspace_style command). It's not clear this diff --git a/doc/compute_pe_atom.txt b/doc/compute_pe_atom.txt index b9ff81e734..7ffb7ad98e 100644 --- a/doc/compute_pe_atom.txt +++ b/doc/compute_pe_atom.txt @@ -52,6 +52,14 @@ The "dihedral_style charmm"_dihedral_charmm.html style calculates pairwise interactions between 1-4 atoms. The energy contribution of these terms is included in the pair energy, not the dihedral energy. +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: + +compute peratom all pe/atom +compute p all sum c_peratom +thermo_style custom step temp etotal press pe c_p :pre + IMPORTANT NOTE: The per-atom energy does NOT include contributions due to long-range Coulombic interactions (via the "kspace_style"_kspace_style.html command). It's not clear this