From 00b4e8aeddaa78b3aae9202e0b2f720c5d68f331 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Mon, 21 Jan 2008 18:56:39 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1408
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/compute_pe_atom.html | 8 ++++++++
 doc/compute_pe_atom.txt  | 8 ++++++++
 2 files changed, 16 insertions(+)

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.
 </P>
+<P>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:
+</P>
+<PRE>compute		peratom all pe/atom
+compute		p all sum c_peratom
+thermo_style	custom step temp etotal press pe c_p 
+</PRE>
 <P>IMPORTANT NOTE: The per-atom energy does NOT include contributions due
 to long-range Coulombic interactions (via the
 <A HREF = "kspace_style.html">kspace_style</A> 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