Re: [AMBER] mmpbsa nonpolar contribution using stability calculations

From: Jason Swails <>
Date: Wed, 31 Jul 2013 08:21:06 -0400

On Wed, Jul 31, 2013 at 4:08 AM, George Green <> 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.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
AMBER mailing list
Received on Wed Jul 31 2013 - 05:30:03 PDT
Custom Search