From 70a043a91ed72cf768957b9096ac28af3eb43224 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Sat, 16 Apr 2011 22:25:00 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5964 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/compute_pe_atom.html | 5 ++++- doc/compute_pe_atom.txt | 5 ++++- 2 files changed, 8 insertions(+), 2 deletions(-) diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html index 2153229a10..31d0eef2d5 100644 --- a/doc/compute_pe_atom.html +++ b/doc/compute_pe_atom.html @@ -61,7 +61,10 @@ thermo_style custom step temp etotal press pe c_pe

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 -contribution can easily be computed. +contribution can easily be computed. It also does not include any +Lennard-Jones tail corrections invoked by the pair_modify tail +yes command, since those are global contributions to +the system energy.

Output info:

diff --git a/doc/compute_pe_atom.txt b/doc/compute_pe_atom.txt index 8db9b2c4d0..e9d879aa1a 100644 --- a/doc/compute_pe_atom.txt +++ b/doc/compute_pe_atom.txt @@ -58,7 +58,10 @@ thermo_style custom step temp etotal press pe c_pe :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 -contribution can easily be computed. +contribution can easily be computed. It also does not include any +Lennard-Jones tail corrections invoked by the "pair_modify tail +yes"_pair_modify.html command, since those are global contributions to +the system energy. [Output info:]