Actually, I was reading the LES section again. Would it be possible to do what I'm asking by using LES
with 1 region and 1 copy? I know that isn't the purpose of the LES method, but it seems like a quick way
to do a simulation with 2 temperature baths.
Thanks,
Jim
----- Original Message -----
From: "James W. Snyder, Jr." <jsnyder3.stanford.edu>
To: amber.ambermd.org
Sent: Wednesday, August 7, 2013 11:38:14 AM
Subject: [AMBER] multiple heat baths in a single simulation
Hey,
I am trying to couple a protein to two heat baths in a single simulation. I read about sander.LES, but that is not exactly
what I'm trying to do. Essentially, I want several residues to be coupled to a very hot heat bath and the rest of the system to
be coupled to room temperature heat bath. Has this been implemented somewhere, and if not, what parts of the code would I need to
modify to do this? I am planning to use a Langevin thermostat.
Thanks,
Jim Snyder
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Received on Wed Aug 07 2013 - 14:30:03 PDT
