Dear Prof. FrancoisThanks for your interest, and sorry for late reply, where I lost my hopes to get an answer for my posted questions.I found RED-IV has not released yet, so I was wondering which basis set have you used to generate the ESP of iodine. How can we manipulate the relativistic effect during ESP generation for iodine? or it is not important in charge derivation step.Thanks in advanceWilliam
--- On Fri, 5/7/10, FyD <fyd.q4md-forcefieldtools.org> wrote:
From: FyD <fyd.q4md-forcefieldtools.org>
Subject: Re: [AMBER] Iodine ESP
To: amber.ambermd.org
Cc: q4md-fft.q4md-forcefieldtools.org
Date: Friday, May 7, 2010, 4:45 PM
Dear William,
> Dear AMBER UsersI posted an inquiry few weeks ago about ESP charge for Iodine, I didn't get any reply.I seek for a help, my molecule contains iodine and I don't know how to assign its charge during ESP step, 6-31G* basis set is not available for iodine, can I use cep-31g instead? I couldn't find any paper about this point.Help would be highly appreciatedthanks
Sorry for the delay for responding...
We reported RESP charge derivation (collagen oriented) for iodine at:
http://oasys2.confex.com/acs/236nm/techprogram/P1195734.HTM
If you use R.E.D. Server the iodine atom is introduced in R.E.D. IV with its radii, but not the ECP. We can correct that if you need it...
regards, Francois
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Received on Sun May 16 2010 - 08:00:04 PDT
