Re: [AMBER] Explanation of energy "genBorn" column in 3D-RISM calculation? Is solvation free energy computed?

From: Tyler Luchko <>
Date: Thu, 24 Feb 2011 21:48:19 -0500

On 2011-02-24, at 6:15 PM, Chris King wrote:

> Hello there! I've been running 3D-RISM calculations to benchmark our
> empirical model in Rosetta, and was wondering about the energy output when
> mme() is called. Specifically, I see a value in the column for "genBorn"
> (see below), even though I have not turned on generalized born
> electrostatics in my *.nab file ( the default value for "gb" is supposedly
> "0").
> Is this value being calculated anyways, or is a different value been
> displayed in this column...
> Is the 3D-RISM solvation free energy being computed by amber?

Yes. This is the 3D-RISM solvation free energy.


AMBER mailing list
Received on Thu Feb 24 2011 - 19:00:03 PST
Custom Search