Thanks again for the information. I will run mmpbsa without decomposition
and use GBSA for decomposition.
On Wed, Jul 31, 2013 at 12:21 PM, Jason Swails <jason.swails.gmail.com>wrote:
> On Wed, Jul 31, 2013 at 4:08 AM, George Green <soyo.green.gmail.com>
> wrote:
>
> > Thanks for the information. I was unaware that the non polar contribution
> > could not be decomposed on a per-residue basis.
> >
> > However, how is it calculated normally from a stability calculation?
> There
> > is no ECAVITY or SASA term in the main outfile (i.e the bit that is not
> > decomposed). I only get the following output:
> >
>
> I believe you'll have to re-run without decomposition to get the non-polar
> solvation free energies.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 01 2013 - 09:00:02 PDT
