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
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Received on Tue Feb 22 2011 - 14:30:06 PST
