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.
Tyler
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Received on Thu Feb 24 2011 - 19:00:03 PST
