[gmx-developers] Monte Carlo Simulations

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Wed Feb 1 17:46:11 CET 2012

> I can be mistaken, but, though there are energy-only kernels, I do not
> remember of an easy way of calculating only a specific set of energy
> contributions. In MD we always need to calculate everything, but in MC this is
> not so.

Right now, the energy inner loops operate on the level of neighbor lists.
My understanding (and others would have to comment, I could be wrong!), one
can customize exactly which neighbor lists are passed to the energy
functions, thus reducing the computational overhead.  This would require
some extra work, but not that much.

Michael Shirts
Assistant Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu

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