[gmx-users] charges

John Kerrigan kerrigje at umdnj.edu
Mon Oct 27 14:55:02 CET 2003

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.



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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