Re: [AMBER] Antechamber vs R.E.D. Server

From: Dr. Anselm Horn <>
Date: Thu, 17 Dec 2020 16:56:31 +0100

Dear Sam,

IMHO there is no "better alternative", since atomic charges are per se a
construct, and RESP charges may be generated in multiple ways.

The advantage of using a local Games-US version together with
antechamber may be that you have everything locally, full/direct
control, and no external dependencies.

The advantage of using RED server may be that your charges gain
reproducibility and some sort of validity: Since RESP charges are known
to depend on the molecule's orientation in space, the default algorithm
there uses two "standard orientations" of the molecule (i.e. a rotation
in space) and computes the mean RESP charges. You can increase the
number of these fixed orientations, and also use different conformations
for your molecule - all that can also implemented manually, but may be

Best regards,


On 12/16/2020 08:30 PM, Sam Walsworth (Researcher) wrote:
> Hi all
> I'm going to use Antechamber (w/ GAMESS-US) to generate ESP charges and fit them via RESP. I was considering if using R.E.D. Server is a better alternative to GAMESS-US/Antechamber? I will be using organometallic ligands going forward and read that software for generating organometallic parameters such as VFFDT are fully compatible with antechamber, hence why I've committed to the GAMESS-US/Antechamber method thus far.
> Thanks in advance
> Sam
> University of Huddersfield inspiring global professionals.
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Received on Thu Dec 17 2020 - 08:00:02 PST
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