[gmx-developers] Two questions about Nose-Hoover chains
adeyoung at andrew.cmu.edu
Sun Aug 12 20:06:55 CEST 2012
I am a graduate student and am relatively new, in the last year, to MD
simulations. If you have time, may I ask you for advice about concepts
related to Nose-Hoover chains?
(1) Do you happen to know of any good review-type articles or tutorials on
the concept of Nose-Hoover chains. Unfortunately, I am not so strong in
either statistical mechanics or Lagrangian mechanics, so when I read (for
example) the original Nose-Hoover chain papers by Martyna, I get lost very
I understand that the basic Nose-Hoover method relies on the introduction of
a heat bath and an associated friction parameter; this friction parameter
modifies the equation of motion (i.e., Newton's equation) by adding an
additional term which contains the momentum of the friction parameter xi and
a mass parameter Q.
I also understand that the basic Nose-Hoover method can be non-ergodic and
to remedy this, Nose-Hoover chains are introduced. Are Nose-Hoover chains
simply additional friction parameters xi? Or are they additional
thermostats "chained" to the original Nose-Hoover thermostat? Can you
recommend any overview reading to help me get the basic conceptual idea?
(2) Why are (multiple) Nose-Hoover chains not implemented in the leap frog
(md) integrator? This is NOT a criticism; I am just curious if there is any
conceptual idea behind the inability to use chains with the leap frog
Thank you so very much for your time!
Carnegie Mellon University
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