AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: FyD (
Date: Wed Jan 30 2008 - 23:47:38 CST

Quoting Syed Tarique Moin <>:

> I want to calculate RESP of copper bonded with
> histidine,
> ESP calculation is carried out after geometry
> optimization at the HF-3-61G*, Now i want to calculate
> RESP but resp module of amber won't be able to
> recognize copper.

I think RESP can fit RESP or ESP charges for Cu.

regards, Francois

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