AMBER Archive (2004)

Subject: Re: AMBER: charge not zero

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Aug 03 2004 - 09:46:54 CDT

Dear Anshul,

> I generated RESP charges for an organic molecule using RED and found that
> the overall charge on the system after the optimization is not zero but
> about 0.8862. I wonder if it is normal or should it be zero, since the
> initial strucure was neutral i expcted the optimized structure to be
> neutral as well. Can anyone tell me where I might have gone wrong and how
> to correct it.

I never see that, it should be zero... Can you do a .tar.gz file and send me
your data ?

Regards, Francois
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