AMBER Archive (2003)

Subject: Re: AMBER: Atomic charges and internal H-bond

From: Piotr Cieplak (cieplak_at_cgl.ucsf.edu)
Date: Tue Oct 07 2003 - 12:41:49 CDT

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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