Re: [AMBER] Methods for RESP charge generation

From: FyD <>
Date: Mon, 29 Jul 2013 09:23:05 +0200

Dear Kamali,

> I am wondering if there are other ways of generating RESP charges besides
> (1) using Gaussian/antechamber and (2) the RED Server (
> recommended to me by Dr.
> Francois-Yves Dupradeau.

You could try the manual approach and create the RESP inputs manually
: you will see that this becomes quite tedious and error-prone when
the number of conformations, orientations and molecules increase ;-)

You could also look at:

> I have been getting internet hits for a program RESP that appeared to be
> separate from the Antechamber module in AMBER7, but whose functionality was
> perhaps combined with Antechamber in AMBER8. I just wanted to make sure
> that this was the case, and that I'm not missing any other major programs
> or ways to generate RESP charges.

R.E.D. is just an interface to GAMESS/Firefly or Gaussian and to the
RESP program; specific algorithms such the RBRA procedure (see below)
are also added in the code;.

One problem with MEP based charges (i.e. RESP but also ESP type
charges) is that these charges depend on the orientation(s) of the
structure(s) involved in MEP computation (often QM optimized
geometries). Thus, _only_ using R.E.D. and the RBRA procedure (See insures
reproducible charge values...

regards, Francois

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Received on Mon Jul 29 2013 - 00:30:03 PDT
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