Quoting Karol Kaszuba <karolkaszub.gmail.com>:
> 1) Just to be sure: did you apply the bug fixes available from the R.E.D.
> web site ?
>
> I have a RED III with these bugs fixed but it is probable that by mistake
> I picked up the code
> before upgrade - I will check it .
>
> 2) Do you use any particular constraints in your fit ? ....
>
> I am computing the charges for a whole molecule, no INTRA-MCC or/and the
> INTER-MCC.
> My molecule is a heme with to histidines bounded to iron atom.
> Also I checked Gaussian output - ESP charges looks reasonable.
Do you use IOp(6/33=2) or other keywords to compute the MEP ?
regards, Francois
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Received on Sun Oct 19 2008 - 05:11:30 PDT
