AMBER Archive (2008)

Subject: AMBER: help can amber couple part of the system to different heat bath?

From: Jose Borreguero (
Date: Thu Sep 18 2008 - 16:09:23 CDT

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, how difficult would be to
modify 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

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