Simulated annealing in solvent

From: chris $#at#$ glycob.ox.ac.uk
Subject: Simulated annealing in solvent
Date: Tue, 28 Sep 1993 16:04:43 EDT

 Hello netters
 Our group is interested in performing simulated annealing on a carbohydrate
 solute in water solvent.  Using the Berendsen coupling algorithm within
 Amber, we have carried this out using a single coupling constant of 0.25 ps
 and heating the system to 1000 K followed by slow cooling to 300 K.  The
 result appears to be "hot solvent/cold solute".  Can anyone give us
 any
 indication of how to avoid this e.g. by using separate temperature coupling
 constants?  If so, does anyone have suitable values for the temperature
 coupling constants?  Any references would be most useful.
 Thank you all in advance for your time.
 ***************************************************************
 *  Dr. Chris. Edge            * Tel. +44-865-275-338          *
 *  Glycobiology Institute     * Fax. +44-865-275-216          *
 *  Oxford University          * e-mail chris $#at#$ glycob.ox.ac.uk  *
 *  South Parks Road           * 100117.3646 $#at#$ compuserve.com    *
 *  Oxford OX1 3QU U.K.        *                               *
 ***************************************************************