>Basically, I agree with Carlos that if should be called ff03ua if it is
>really a "counterpart" to ff03.
>
>Can you describe the extent to which the new ua force field is the
>"counterpart" to ff03 itself? My understanding is that:
>
> ff03 = ff99 + new charges for amino acids
> + a few changes in backbone torsions
>
>
>
1. ff99 bond and angle terms. This set of terms has been shown in the UA
paper to a deliver similar agreement to the d3lyp frequencies for a
tested system as the original ff99;
2. ff03aa charging scheme;
3. ff03aa main chain torsions;
4. side chain torsions are refitted because of the new united atom types
and of course new charges.
>Is there a similar "simple" way to describe the new ua parameters?
>
>
>
Do you mean the leaprc script?
Best,
Ray
--
====================================================
Ray Luo, Ph.D.
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
Office: (949)824-9528 Lab: (949)824-9562
Fax: (949)824-8551 e-mail: rluo.uci.edu
Home page: http://rayl0.bio.uci.edu/rayl/
====================================================
Received on Wed Apr 05 2006 - 23:49:54 PDT
