[gmx-developers] sigma6_min?

[hess at sbc.su.se]

Hi,

You're missing something.
sigma6 is only used for determining the soft-cored r.
Gromacs inner loops always use c6 and c12 as coefficients.

Berk

> 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
>
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