Re: AMBER: Atomic charges and internal H-bond

From: Piotr Cieplak <cieplak.cgl.ucsf.edu>
Date: Tue, 7 Oct 2003 10:41:49 -0700 (PDT)

I would avoid, as much as possible calculating esp's for conformations
that have internal H-bonding. They create spurious internal charge
transfers.
Piotr

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Received on Tue Oct 07 2003 - 18:53:01 PDT