[gmx-developers] sigma6_min?

[David van der Spoel]

On 2010-09-25 18.55, Shirts, Michael (mrs5pt) wrote:
> 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?

This is for the test particle insertion code (Berk correct me if I'm 
wrong...). It will only be used when atoms come very close (which can 
happen when generating coordinates). For normal free energy code one 
would tend to use soft-core I guess.


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


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se