[gmx-developers] sigma6_min?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Sun Sep 26 00:01:39 CEST 2010

> The problem is that hydrogen bonding interactions get scaled in
> an inconvenient way when hydrogens have small sigma's. Then sigma6
> would be large for the oxygen (or nitrogen) and much smaller for H,
> which leads to very strong hydrogen bonding at intermediate lambda's.
> (note that with separate VdW and Coulomb (de)coupling there are no
> such issues)

Are there instances when it is better to have softcore vdW changes at the
same time as Coulomb decoupling? It seems like that that's open to all sorts
of issues with charge fusion as well as what is described here.  I'm trying
to think of when it would make sense to do it that way.

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

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