[gmx-developers] sigma6_min?

Shirts, Michael (mrs5pt) mrs5pt at eservices.virginia.edu
Sat Sep 25 18:55:43 CEST 2010

I'm trying to understand some code recently put into nb_free_energy.c

            if((c6A > 0) && (c12A > 0))
                 sigma6a      = c12A/c6A;

                 if (sigma6a < sigma6_min)
                     sigma6a  = sigma6_min;

It seems that if sigma6 is changed, then the endstates will not actually
correspond to the C12 and C6 parameters specified.  Am I missing something?

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

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