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