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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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Received on Fri Mar 09 2018 - 00:00:03 PST
