AMBER Archive (2008)

Subject: AMBER: Weighting factors in RESP charge fitting

From: Anselm Horn (Anselm.Horn_at_biochem.uni-erlangen.de)
Date: Fri May 16 2008 - 07:32:22 CDT

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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