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
