Hi
Thanks for the reply. I will try to use it but as I understand you
have to specify level of theory there as well and here I am quite
confused what level to use woth Zn2+
Thanks,
On Tue, Feb 22, 2011 at 11:28 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Dear Jorgen,
>
> I copied/cut/adapted an email sent in the Amber mailing list several days ago.
>
> You could use "R.E.D. Server Development" for your Zn2+ complex
> parametrization.
>
>> I have a zinc site in my protein and I would like to develop
>> parameters for this site. I have found articles where the describe
>> what level of theory is used for copper ions but I have not been able
>> to find any for Zn2+ and I do not presume that one can generalize
>> here. So for my substrate I have used HF 6-31* but I would presume
>> that DFT using either GGA or hybrid functional would get the
>> geometries better as well as the Merz-Kollman charges - what is the
>> level of theory for parametrizing metal sites in this case zinc so
>> probably not so complicated?
>
> We have developed a new R.E.D. Server version called "R.E.D. Server
> Development" . http://q4md-forcefieldtools.org/REDS-development/
>
> The new features of this server are:
> - handling of ALL the elements of the periodic table (but a few elements).
> - new charge models; up to 15 charge models by now; HF & DFT based
> theory levels.
> See http://q4md-forcefieldtools.org/REDS-development/popup/popkeyword.php
> - handling of automatic or specific atom radius in MEP computation for
> metallic atoms.
> See http://q4md-forcefieldtools.org/REDS-development/popup/popradius.php
> - new resp version: resp version 2.2
>
> See the faq of R.E.D. server development:
> http://q4md-forcefieldtools.org/REDS-development/faq.php
> & in particular:
> http://q4md-forcefieldtools.org/REDS-development/faq.php#17
>
> New features to come pretty soon:
> - new q4md-fft charge models for all the elements of the periodic table
> - Ante_R.E.D. 2.1
> - new algorithm to improve SCF & geometry convergence in the geometry
> optimization step.
> - full integration with R.E.DD.B.
>
> If you want to use this new RESP version 2.2 on your workstation just
> let me know, and we will release it on our q4md-fft web site...
>
> regards, Francois
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Feb 23 2011 - 00:00:03 PST
