AMBER Archive (2002)

Subject: Parameters for hexachloroethane

From: Bjorn-Olav Brandsdal (bjoerno_at_chem.uit.no)
Date: Wed Jun 05 2002 - 04:13:54 CDT

Hi there,
we are calculating atomic charges for hexachloroethane using the resp
strategy, but we end up with positive charges at the chlorine atoms. Does
anyone have a clue to what the atomic charges should be? Our guess is that
they should be slightly negative. Any suggestions will be appreciated.

Best regards,
        Bjorn

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Dr. Bjorn O. Brandsdal
Protein Structure group
Faculty of Science
University of Tromsoe, Norway
N-9037 Tromsoe
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