[AMBER] FW: AMBER support and extra-point of charge (RESP) issue

From: Jonathan David <jonathan_david96.u.nus.edu>
Date: Fri, 9 Mar 2018 07:33:53 +0000



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.


Jonathan David

9 March 2018


AMBER mailing list

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