That is a good way summing up pros & cons of Antechamber vs RED Server.
Could you put forward an argument to suggest that the RED server method is better for generating publication quality information since it came from source that is more reproducable and somewhat 'valid'?
Thank you for your insight
Sam
________________________________
From: Dr. Anselm Horn <anselm.horn.fau.de>
Sent: 17 December 2020 15:56
To: amber.ambermd.org <amber.ambermd.org>
Subject: Re: [AMBER] Antechamber vs R.E.D. Server
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
tedious.
Best regards,
Anselm
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
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Received on Thu Dec 17 2020 - 12:00:03 PST
