Re: [AMBER] DFT SK parameter for P atom

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Mon, 02 Feb 2009 15:24:00 -0500

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.qtp.ufl.edu
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Received on Wed Feb 04 2009 - 01:21:24 PST
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