Re: AMBER: CD spectrum

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Mon, 28 Nov 2005 10:10:15 -0500

Anthony Cruz wrote:
> Hi:
> I want to know if someone knows how to calculate CD spectrum from MD
> snapshots .
>
> Thanks
> Anthony
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You can contact the people at this place and ask them to use cdcompute
It works nicely in our hands, except for ramdom coil and polyproline II
structures. Great for alpha and beta.

http://lamar.colostate.edu/~sreeram/

this method is parametrized to ab-initio couplings.

You can also do full quantum if you want to, by creating coordinates
files for gaussian/gamess, etc from your trajectory files. Much more
expensive !

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.qtp.ufl.edu
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Received on Mon Nov 28 2005 - 15:53:00 PST
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