Dear Dr. Ibrahim,
Thank you for your response. When I attempted to add the EP, I made reference to the Br atom coordinate in the antechamber file, and not referring to any ESP coordinates.
The issue still remain unresolved as of now, hence I would like to seek your assistance in this matter; including the online version of CompChem-XRESP code which you had offered (as well as how to cite/acknowledge your code).
Thank you for your attention and looking forward to your reply.
Sincerely,
Jonathan David
________________________________
From: Mahmoud A. A. Ibrahim <m.ibrahim.compchem.net>
Sent: 15 March 2018 09:46 PM
To: AMBER Mailing List
Subject: Re: [AMBER] FW: AMBER support and extra-point of charge (RESP) issue
Dear Jonathan David
We are not sure what is wrong with your XRESP calculation. May be you
placed the EP at 2.2 Ang apart from Br with respect to ESP coordinates
given in Bohr unit.
If you couldn't solve the issue, kindly contact us and we may support you
with an online version of CompChem-XRESP code which adds EPs and calculate
charges.
Sincerely;
M. Ibrahim
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On 9 March 2018 at 09:33, Jonathan David <jonathan_david96.u.nus.edu> wrote:
> ------------------------------------------------------------
> ------------------------------------------------------------------
>
> Question:
>
> In Amber14 or Amber 16, how to add an extra-point of charge (EP) to a
> chemical system, and then calculate the RESP charges of the resulting
> system (including charge for the EP itself)? I am trying to emulate halogen
> bond as shown in Ibrahim, M.A.A. 2011. J. Comp. Chem., 32(12), 2564-2574
> paper. I have optimised a simple bromobenzene system using Gaussian 09 and
> generated the corresponding .esp file. I have added an "EP" at a distance
> of 2.2 Angstrom from Br (collinear with the carbon bound to Br).
>
> After performing RESP fitting, charge assigned to EP is around -5, which
> is definitely erroneous.
>
> Please find the file attached for your reference and follow-up:
> bromobenzene_fc.ac
>
>
>
> Thank you for your attention.
>
>
>
> Regards,
>
> Jonathan David
>
> 9 March 2018
>
> ------------------------------------------------------------
> ------------------------------------------------------------------
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--
Mahmoud A. A. Ibrahim
Head of CompChem Lab, Chemistry Department,
Faculty of Science, Minia University, Minia 61519, Egypt.
Email: m.ibrahim.compchem.net
m.ibrahim.mu.edu.eg
Website: www.compchem.net<http://www.compchem.net>
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Received on Sun Mar 18 2018 - 23:30:03 PDT
