AMBER Archive (2007)

Subject: Re: AMBER: qm/mm ti

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Fri Mar 02 2007 - 08:02:49 CST

Ben Sattelle wrote:
> Dear list,
>
> I wonder if it is recommended to implement TI within the semiempirical qm/mm
> formalism in Amber9, specifically scc-dftb/ff03? I have some results, but no
> calculations to benchmark against (only experimental observations).
>
> Best wishes, Ben.

Dear Ben,
You are as much in the dark as we are, as that combination has not yet
been fully tested. I do not see anything wrong a-priori with the
combination, provided all usual caveats apply, such as long enough
simulations and of course the intrinsic accuracy of the methods. It is
in fact possible you are the first user to do TI with QM/MM in amber 9,
congratulations !

I can offer to look at your input/outputs if you can tar.gz them and
email them straight to me, and we can then chat.

Adrian 

-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida                         PHONE 352 392-6972
P.O. Box 118435                               FAX   352 392-8722
Gainesville, FL 32611-8435                    Email adrian_at_qtp.ufl.edu
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