From owner-chemistry@ccl.net Sat Oct 21 02:11:01 2006
From: "elaine chan 06900535r-$-polyu.edu.hk" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL:G: force field parameter change in Gaussian 03
Message-Id: <-32852-061020025712-9971-VB1IWMwKp9CaTN+XfQazMg:server.ccl.net>
X-Original-From: "elaine  chan" <06900535r.:.polyu.edu.hk>
Date: Fri, 20 Oct 2006 02:57:11 -0400


Sent to CCL by: "elaine  chan" [06900535r+*+polyu.edu.hk]

I want to use molecular mechanics (force field parameters) of gaussian 03 to optimize platinium complex with toxin substance. But, I don't know how to create the input file of molecualr mechanics. What parameters and force field parameters should be set up? 
                                                              Elaine Chan


From owner-chemistry@ccl.net Sat Oct 21 12:40:38 2006
From: "renee/./p.lodz.pl" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL:G: force field parameter change in Gaussian 03
Message-Id: <-32854-061021121348-22125-rlFVhj5HFNWX/QapXKUYuA%a%server.ccl.net>
X-Original-From: renee+*+p.lodz.pl
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;charset=iso-8859-2
Date: Sat, 21 Oct 2006 17:05:19 +0200 (CEST)
MIME-Version: 1.0


Sent to CCL by: renee..p.lodz.pl
Elaine,

Here is described what you need to set up:
http://www.gaussian.com/g_ur/k_mm.htm

Renata

> Sent to CCL by: "elaine  chan" [06900535r+*+polyu.edu.hk]
>
> I want to use molecular mechanics (force field parameters) of gaussian 03
> to optimize platinium complex with toxin substance. But, I don't know how
> to create the input file of molecualr mechanics. What parameters and force
> field parameters should be set up?
>                                                               Elaine Chan>
>
>
>


From owner-chemistry@ccl.net Sat Oct 21 14:37:00 2006
From: "diana yepes yepes61(a)gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Electron Densities
Message-Id: <-32855-061020193208-17548-DfGmdcsIzmVEJPGdxcv0kA++server.ccl.net>
X-Original-From: "diana yepes" <yepes61(a)gmail.com>
Content-Type: multipart/alternative; 
	boundary="----=_Part_162083_22166930.1161383386871"
Date: Fri, 20 Oct 2006 17:29:46 -0500
MIME-Version: 1.0


Sent to CCL by: "diana yepes" [yepes61[a]gmail.com]

------=_Part_162083_22166930.1161383386871
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Content-Transfer-Encoding: 7bit
Content-Disposition: inline

Dear people,



Does anyone know how to obtain the electron density from Gaussian or Gamess?

We need it either as a function or as a set of points that can be plotted in
a 3-D fashion.



We appreciate any help we can get. Thanks a lot.



Diana Yepes

Instituto de Quimica

Universidad de Antioquia

Medellin, Colombia

------=_Part_162083_22166930.1161383386871
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit
Content-Disposition: inline



<p class="MsoNormal">Dear people,</p>


<p class="MsoNormal">&nbsp;</p>


<p class="MsoNormal"><span style="" lang="EN-US">Does anyone
know how to obtain the electron density from Gaussian or Gamess?</span></p>


<p class="MsoNormal"><span style="" lang="EN-US">We need it
either as a function or as a set of points that can be plotted in a 3-D
fashion.</span></p>


<p class="MsoNormal"><span style="" lang="EN-US">&nbsp;</span></p>


<p class="MsoNormal"><span style="" lang="EN-US">We appreciate
any help we can get. Thanks a lot.</span></p>


<p class="MsoNormal"><span style="" lang="EN-US">&nbsp;</span></p>


<p class="MsoNormal">Diana Yepes</p>


<p class="MsoNormal">Instituto de Quimica <span style="">&nbsp;</span><span style="">&nbsp;</span></p>


<p class="MsoNormal">Universidad de Antioquia</p>


<p class="MsoNormal">Medellin, Colombia</p>


------=_Part_162083_22166930.1161383386871--