[gmx-developers] sigma6_min?

[Shirts, Michael (mrs5pt)]

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?

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