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
Received on Fri Jan 26 2001 - 04:16:55 PST
