From 40ad1ad00838dfb1617ebfb18453edc30e932295 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 29 Jul 2015 14:07:02 +0000 Subject: [PATCH] '' git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13786 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- doc/doc2/fix_shake.html | 3 +++ 1 file changed, 3 insertions(+) diff --git a/doc/doc2/fix_shake.html b/doc/doc2/fix_shake.html index 064713a0e7..9aedcf50ad 100644 --- a/doc/doc2/fix_shake.html +++ b/doc/doc2/fix_shake.html @@ -226,6 +226,9 @@ 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. +

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