[AMBER] anybody knows how Langevin dynamics affects time-correlation functions?

From: Jose Borreguero <borreguero.gmail.com>
Date: Fri, 28 Mar 2014 15:27:41 -0400

Dear amber users,

I want to calculate atomic self-correlations <r(to) r(to+t)>_to in my
system, and I wonder how this quantity is affected if I introduce a
Langevin heat bath with a particular damping coefficient in the simulation
(NPT ensemble).

Does anybody know where can I find a formal discussion on how correlation
functions are affected by the introduction of this particular heat bath?

-Jose
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Received on Fri Mar 28 2014 - 12:30:02 PDT
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