Re: [AMBER] ESP fitting centers exist, but the fitting values are missing

From: FyD <>
Date: Wed, 17 Sep 2014 11:48:54 +0200

Dear Terry,

> I have encountered a problem in the RESP derivation process. I used
> the G09 to calculate the electrostatic potential based on #P
> HF/6-31G* Geom=check guess=read SCF=Tight Pop=MK
> IOp(6/33=2,6/41=10,6/42=17). Then I got the out file successfully.
> However, when I used this file with espgen command, an error showed
> up saying "Error: the ESP fitting centers exist, but the fitting
> values are missing." Actually, the fitting values obviously exit in
> the g09 out file, I think. I tried some methods but the problem
> still got unresolved. Could you give me some suggestions? Thanks!

Pay attention to the number of MEP points when using

See resp 2.4

The PyRED at R.E.D. Server Dev. proposes
different IoP for defining the number of MEP points:


SURFMK_MEPCALC = IOp(6/33=2,6/41=10,6/42=17)

That being said you need to have a good reason to modify the default

regards, Francois

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Received on Wed Sep 17 2014 - 03:00:03 PDT
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