Hello,
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.
Thanks,
Regards,
Karol
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Received on Sun Oct 19 2008 - 05:10:44 PDT
