diff --git a/doc/doc2/fix_shake.html b/doc/doc2/fix_shake.html index 064713a0e7749675fd496015a34d70f22fa7bbbe..9aedcf50ad4e58487747e4c1f65fb0f1680ae6b0 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. </P> +<P>SHAKE or RATTLE should not be used to contrain an angle at 180 degrees +(e.g. linear CO2 molecule). This causes numeric difficulties. +</P> <P><B>Related commands:</B> none </P> <P><B>Default:</B> none