[gmx-developers] decoupling in free energy calculations for binding

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Thu Jun 23 15:53:49 CEST 2011

> If not, we should think about extend the functionality of the pull code.

I think that it might be useful to investigate ways to combine free energy
and pull code functionality; they are fundamentally determining the same
thing.  Something for 5.0, not 4.6 . . .

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

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