Re: AMBER: RE: FF94 or FF99?

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Thu, 22 Nov 2007 10:20:22 -0500

Patel,
Neither of those !

See previous threads on this subject on the amber archives, but I
strongly suggest either ff99SB or ff03.

a.


Patel, Bhavesh H wrote:
> Hi all,
>
> I'm going to be running simulations on the interactions within a enzyme-inhibitor complex and I was wondering which amber force field, FF94 or FF99 would be best to use?
> I know that FF94 is more helical friendly and that ther are some issues with FF99, for example, it can give an inaccurate description of electrostatic interaction between monomers at close distances of approach.
> Any information will be much appreciated!
> Thanks
>
> Bhavesh
> 

-- 
                            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 Sun Nov 25 2007 - 06:07:22 PST
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