[gmx-users] charges

[John Kerrigan]

Hi Corina,

Try using RHF/6-31G* charges computed using the CHelpG method in Gaussian.
The ChelpG ESP charge method was developed to address the issue of
change of charge with change in conformation.

Cheers,

John

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John E. Kerrigan, Ph.D.
Computational Biologist
Robert Wood Johnson Medical School
675 Hoes Lane
Piscataway, NJ 08854  USA

(732) 235-4473  phone
(732) 235-5252  FAX
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