Francois Dupradeau wrote:
>
> Dear All,
>
> I got molecular electrostatic potential (MEP) for an optimized model using
> GAMESS (based on the Connolly surface) in order to develop RESP charges.
> Unfortunately, the RESP charges obtained from the GAMESS MEP are different
> > from the published RESP charges (MEP obtained with GAUSSIAN).
> Does someone meet this problem ?
>
> For me, it seems to depend on the molecule orientation of the OPTIMIZED
> structure. I know that such problem was reported for CHELP/GAMESS (Woods et
> al. J Comput Chem 1990).
> Is there the same problem with the Connolly surface ?
>
> Is there a way to get highly similar RESP charges with GAMESS/RESP than
> those obtained with GAUSSIAN/RESP ?
>
> Thanks a lot,
> Best regards,
> Francois
> --
> F.-Y. Dupradeau
> http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm
>
Folks,
This was the motivation for utilizing a higher point densities and using
a different sampling strategy in the CHELPG routine that's implemented
in Gaussian9x.
See:
Breneman, C.M. and Wiberg, K.B., "Determining Atom-Centered Monopoles
from Molecular Electrostatic Potentials. The Need for High Sampling
Density in Formamide Conformational Analysis",J. Comp. Chem.,
1990,11(3), p. 361-373.
Curt Breneman
RPI Chemistry
Received on Fri Jan 26 2001 - 09:32:44 PST
