AMBER Archive (2009)

Subject: Re: [AMBER] DFT SK parameter for P atom

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Mon Feb 02 2009 - 14:24:00 CST

Hi,
I am afraid that if it is not in the dataset at dftb.org, then it is not
supported.

There is a small chance that Darrin York's group at the university of
Minnesota has developed a set of parameters for P, please contact him
directly.

Adrian

Qizhi Cui wrote:
> Hello,
>
> I am using AMBER10 to run QM/MM simulation. I would like to use DFTB
> theory and our system contains phosphate atom (P). We have downloaded
> DFTB SK parameter files (mio-0-1) from www.dftb.org. But we cannot find
> the parameter file for P atom. Does the current DFTB support P atom? If
> so, where to get the SK parameter?
>
> Thanks,
> Qizhi
>
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-- 
                            Dr. Adrian E. Roitberg
                              Associate Professor
                             Quantum Theory Project
                            Department of Chemistry

                  Senior Editor. Journal of Physical Chemistry
                           American Chemical Society

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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