Weights are used to weight electrostatic potentials for input molecules.
They are as they are in the input, e.g. they are not re/normalized by the program.
And truly, this option was only barely tested from potential improvement of
charge quality point of view in multiconformational or multimolecular fitting.
Best,
Piotr Cieplak
On Fri, 16 May 2008, Anselm Horn wrote:
> From: Anselm Horn <Anselm.Horn.biochem.uni-erlangen.de>
> Sender: owner-amber.scripps.edu
> To: amber.scripps.edu
> Date: Fri, 16 May 2008 14:32:22 +0200
> Subject: AMBER: Weighting factors in RESP charge fitting
> Reply-To: amber.scripps.edu
>
> Dear all,
>
> when using multiple conformations for RESP charge fitting it is possible
> to specify a weighting factor in the input file for resp.
>
> However, it is not clear to me, what actual numbers should be inserted
> there, if two structures with different energies are to be fitted using
> e.g. a Boltzmann weight. Is the normalisation/rescaling such, that the
> sum of all weighting factors equals 1.0; or that the smallest weighting
> factor equals 1.0, so the others are multiples of that?
>
> Many thanks in advance for any hints,
>
> Anselm
>
> Bioinformatik
> Friedrich-Alexander-Universität Erlangen-Nürnberg
> Germany
>
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Received on Sun May 18 2008 - 06:07:51 PDT
