From chris {*at*} glycob.ox.ac.uk  Tue Sep 28 12:04:43 1993
Date: Tue, 28 Sep 1993 16:04:43 EDT
From: chris-!at!-glycob.ox.ac.uk
To: chemistry %-% at %-% ccl.net
Message-Id: <009733A1.A55E9720.9539;at;glycob.ox.ac.uk>
Subject: Simulated annealing in solvent


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.        *                               *
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