AMBER Archive (2009)

Subject: Re: [AMBER] query regarding resp

From: Oliver Kuhn (oak.amber_at_web.de)
Date: Tue Aug 11 2009 - 09:24:19 CDT

> -----Ursprüngliche Nachricht-----
> Von: "subarna thakur" <thakur.subarna_at_yahoo.co.in>
> Gesendet: 07.08.09 14:19:11
> An: amber_at_ambermd.org
> Betreff: [AMBER] query regarding resp

> Hello
> I have a protein with metal cluster, I have calculated the electrostatic potential with the help of Gaussain programm. How do I fit the gaussian output into RESP.Do I have to convert the Gaussain output into resp input?How can I do this?
>
> Subarna

Hi Subarna,
I don't have gaussian available and beginning to use gamess instead at the moment, but in the course of my studies, I stumbled over the following info:

An example uses the following command:
#HF/6 - 31G* SCF=tight Test Pop=MK iop(6 / 3 3 = 2 ) iop(6 / 4 2 = 6 ) opt
and it is said that Pop=MK provides a form of the potential to be read by antechamber

Hope that helps
regards
Oliver Kuhn

>
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