AMBER Archive (2008)

Subject: AMBER: multiple heat baths in a single simulation?

From: Jose Borreguero (borreguero_at_gmail.com)
Date: Sun Sep 21 2008 - 18:09:41 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, 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_at_ornl.gov

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