Dear William,
> Thanks 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 advance
If the modifications can be carried out in R.E.D. IV/R.E.D. Server,
they can also be done in R.E.D.-III.x.
We can update R.E.D.-III.x/provide a patch so that R.E.D. handles
Iodine (we did that for Pt some time ago). Then, you will be able to
test various basis sets/ECPs/radii to select the theory level you
think is the best for your case.
regards, Francois
> --- 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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>
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Mon May 17 2010 - 04:00:03 PDT
