From owner-chemistry@ccl.net Fri May  8 23:51:01 2015
From: "conor douglas parks coparks2012]-[gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: chilling effect for andersen thermostat with shake algorithm
Message-Id: <-51356-150508234016-2333-XkVvko+N4sBQ+5McTisWnA,,server.ccl.net>
X-Original-From: "conor douglas parks" <coparks2012-x-gmail.com>
Date: Fri, 8 May 2015 23:40:15 -0400


Sent to CCL by: "conor douglas parks" [coparks2012---gmail.com]
Hello,

I have recently ran some simulations of a bulk solution of glycine in water using a custom code. I 
have noticed that when constraints are present, the andersen thermostat will equilibrate my liquid 
at about 20 degrees below the set point temperature. I was using the shake algorithm found in 
lammps to constrain all the hydrogen bonds in water and glycine. I did some digging around, and 
found this referred potentially as the chilling effect

https://accelrys.hosted.jivesoftware.com/message/9669

has anyone else experienced this with the andersen thermostat? If so, is it possible to correct 
outside of switching thermostats? Is this type of effect also observed when using a langevin 
thermostat?