From owner-chemistry&$at$&ccl.net Thu Apr  6 00:17:01 2017
From: "Derek Cashman derek.cashman!=!gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL:G: Difficulty extracting pdb information form output file
Message-Id: <-52725-170405205621-12730-2wsPTNjnNjOuiRYHUeIXmg%%server.ccl.net>
X-Original-From: Derek Cashman <derek.cashman^^gmail.com>
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Date: Wed, 5 Apr 2017 19:56:12 -0500
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Sent to CCL by: Derek Cashman [derek.cashman[]gmail.com]
The Avogadro molecular modeling program is a great and easy-to-use graphical modeling software that can handle a variety of formats. It has an interface to Gaussian 09 as well. Avogadro is a free web download (http://Avogadro.cc/).

For handling proteins, commercial software such as MOE 2016 may be better, but that costs money. MOE also has an interface to Gaussian 09 as well.

Derek J. Cashman, Ph.D.
derek.cashman[A]gmail.com

"A drug is any substance which, when injected into a rat, produces a publishable scientific paper."

> On Apr 5, 2017, at 7:56 AM, Vidya Kaipanchery vidyak.clt-.-gmail.com <owner-chemistry[A]ccl.net> wrote:
> 
> 
> Sent to CCL by: "Vidya  Kaipanchery" [vidyak.clt**gmail.com]
> I have done a ONIOM calculation in G09 and got my optimized structure. It 
> does not contain any of the pdb (protein data base) information which I 
> require for further calculation(frequency analysis). I tried extracting it 
> form chk file using "newzmat" command and it failed. I also tried to 
> convert the chk to fchk and it didnt work. Can you please help me how to 
> extract my optimized geometry with pdb information from my chk file or even 
> log file?
> 
> Kind regards,
> Vidya> 
>