AMBER Archive (2009)

Subject: Re: [AMBER] Half charge reported during NN ?

From: case (case_at_biomaps.rutgers.edu)
Date: Wed Jun 24 2009 - 12:31:45 CDT

On Wed, Jun 24, 2009, Marek Maly wrote:
>
> So during the minimisation for the entropy calculation, charge is
> probably automatically scaled down by coeficient 0.5 regarding to
> setting of dielectric constant or something like that ?

Exactly. In principle the printout of the net charge should be done before
scaling the charges by the square root of epsilson; patches are welcome.

...dac

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