From 4b8beadb2ff6921792f8ed7e04926e5fe373ade2 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 19 Jan 2011 15:57:11 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5566 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/neb.html | 4 ++++ doc/neb.txt | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/doc/neb.html b/doc/neb.html index b605a66c06..67a4ed5961 100644 --- a/doc/neb.html +++ b/doc/neb.html @@ -164,6 +164,10 @@ configurations along the MEP.

A few other settings in your input script are required or advised to perform a NEB calculation.

+

An atom map must be defined which it is not by default for atom_style +atomic problems. The atom_modify +map command can be used to do this. +

The "atom_modify sort 0 0.0" command should be used to turn off atom sorting.

diff --git a/doc/neb.txt b/doc/neb.txt index e1a1ec5e70..1e9cb0e20f 100644 --- a/doc/neb.txt +++ b/doc/neb.txt @@ -161,6 +161,10 @@ configurations along the MEP. A few other settings in your input script are required or advised to perform a NEB calculation. +An atom map must be defined which it is not by default for "atom_style +atomic"_atom_style.html problems. The "atom_modify +map"_atom_modify.html command can be used to do this. + The "atom_modify sort 0 0.0" command should be used to turn off atom sorting.