On Wed, May 24, 2006, Ray Luo wrote:
>
> The paper is now in press in JPC-B, to appear in June, 2006. Since
> ff03ua is very similar to ff03, please find out what GB parameters have
> been used with ff03, for example, from Y. Duan's group. Maybe Dr. Yong
> Duan can comment on this.
Let me comment on this point: the key item would be the intrinsic Born radii
for the "united atom" carbons. There aren't any analogs of this type of atom
in ff03, so some exploration and parameterization seems inevitable.
Maybe I am missing something here: I haven't yet had a chance to use ff03ua
myself.
....regards...dac
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Received on Fri May 26 2006 - 21:05:22 PDT
