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
> University of Huddersfield inspiring global professionals.
> [http://marketing.hud.ac.uk/_HOSTED/EmailSig2014/EmailSigFooterMarch2019.jpg]
>
> This transmission is confidential and may be legally privileged. If you receive it in error, please notify us immediately by e-mail and remove it from your system. If the content of this e-mail does not relate to the business of the University of Huddersfield, then we do not endorse it and will accept no liability.
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Dec 17 2020 - 08:00:02 PST
