AMBER: multiple heat baths in a single simulation?

From: Jose Borreguero <borreguero.gmail.com>
Date: Sun, 21 Sep 2008 19:09:41 -0400

Dear Amber users,
I want to couple the solvent water molecules to a heat bath at temperature
T_big, and couple the central amino acid in the core of the protein to a
heat bath at temperature T_low. All other amino acids are not coupled to any
heat bath.
Is this feasible in current amber ? Otherwise, where should I start modifing
the code to set up such system with the Andersen thermostat? 
-- 
Jose M. Borreguero
Postdoctoral Associate
Oak Ridge National Laboratory
P.O. Box 2008, M.S. 6164
Oak Ridge, TN 37831
phone: 865-241-3071 fax: 865-576-5491
Email: borreguerojm.ornl.gov
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Received on Mon Sep 22 2008 - 05:08:28 PDT
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