AMBER Archive (2008)

Subject: Re: AMBER: REDvIII_I_lack_of_charges_in_mol2

From: Karol Kaszuba (karolkaszub_at_gmail.com)
Date: Sat Oct 18 2008 - 11:32:58 CDT

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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