[gmx-users] charges

[Anton Feenstra]

John Kerrigan wrote:

> 
> 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.

But do keep in mind that during the simulation in Gromacs, charges
will *not* change - they remain as you put them in the .top/.itp files.
(I hope this was obvious for everyone, but I thought it is better to be sure.)


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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