AMBER Archive (2005)

Subject: Re: AMBER: CD spectrum

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
Date: Mon Nov 28 2005 - 09:10:15 CST


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_at_qtp.ufl.edu ============================================================================

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