From 0bc964361506d304e6a7ba8a60069d8f47413d48 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jul 2015 14:07:41 +0000 Subject: [PATCH] '' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13787 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/fix_shake.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/fix_shake.txt b/doc/fix_shake.txt index 6885305d73..28257f6ee2 100644 --- a/doc/fix_shake.txt +++ b/doc/fix_shake.txt @@ -210,6 +210,9 @@ which can lead to poor energy conservation. You can test for this in your system by running a constant NVE simulation with a particular set of SHAKE parameters and monitoring the energy versus time. +SHAKE or RATTLE should not be used to contrain an angle at 180 degrees +(e.g. linear CO2 molecule). This causes numeric difficulties. + [Related commands:] none [Default:] none