[AMBER] Langevin Dynamics

From: George Tzotzos <gtzotzos.me.com>
Date: Fri, 22 Mar 2013 16:00:27 -0300

Apologies in advance for the following question.

I read in J. Chem. Phys. 105 (1) p.299 "In the Langevin dynamics formalism, the explicit solvent degrees of freedom are eliminated from the nonequilibrium thermodynamic description"

In Amber simulations Langevin dynamics (ntt=3) are run in explicit solvent.

I find hard to reconcile this with the quoted statement above but most likely I've been missing something as my knowledge of Physics is not quite up to scratch.

Help to clarify the above would be most welcome.

Regards

George
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Received on Fri Mar 22 2013 - 12:30:02 PDT
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