AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Wed Jan 30 2008 - 23:47:38 CST

Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:

> 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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu