[gmx-developers] Random documentation note

[Shirts, Michael (mrs5pt)]

Hi, all-

Tuckerman/Martyna's Nose-Hoover scheme (and pressure control scheme) is
volume preserving and reversible, but it is not symplectic.  For almost all
purposes, the volume preserving and reversible conditions are sufficient,
but it does mean that the drift in the conserved quantity only averages to
zero, instead of being identically zero (assuming no finite precision
errors).   I've fixed references to symplecticness (symplecticity? Does the
noun form of this adjective even exist?) in the documentation.

Best,
~~~~~~~~~~~~
Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434)-243-1821