From owner-chemistry@ccl.net Sun Sep  2 12:21:01 2007
From: "Peter Burger burger###chemie.uni-hamburg.de" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL:G: IR (band) spectrum from calculated frequencies
Message-Id: <-35068-070901205653-26573-2JX7+F8Y15TXmMuPf+bhSg-#-server.ccl.net>
X-Original-From: Peter Burger <burger^_^chemie.uni-hamburg.de>
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Date: Sun, 02 Sep 2007 02:14:23 +0200
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Sent to CCL by: Peter Burger [burger-x-chemie.uni-hamburg.de]
Hello,

must have been several times..

I am looking for a program that generates IR spectra, i.e. an ascii file 
(Lorentz or Gaussian curved)
> from the output of frequency calculations of quantum chemistry program
packages or from an ascii file containing frequency/intensity data, 
respectively.

Thanks in advance.

Best regards

Peter


From owner-chemistry@ccl.net Sun Sep  2 15:20:01 2007
From: "Sina T reli sinatureli|a|gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Protein Flexibility Analysis
Message-Id: <-35069-070902150737-11546-+pru4QUvyy939xBuOOOiAQ^server.ccl.net>
X-Original-From: "Sina  T  reli" <sinatureli|a|gmail.com>
Date: Sun, 2 Sep 2007 15:07:32 -0400


Sent to CCL by: "Sina  T  reli" [sinatureli]|[gmail.com]
Hello, 

Do you know any software that can make protein flexibility analysis other than M^2AP and FIRST, which I am already aware of.

Thanks


From owner-chemistry@ccl.net Sun Sep  2 16:06:01 2007
From: "Jerome Kieffer jerome.kieffer{:}terre-adelie.org" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL:G: IR (band) spectrum from calculated frequencies
Message-Id: <-35070-070902160316-1469-HpAarxX1s+5x3Snd3ApjBg.:.server.ccl.net>
X-Original-From: Jerome Kieffer <jerome.kieffer__terre-adelie.org>
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Date: Sun, 2 Sep 2007 21:29:13 +0200
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Sent to CCL by: Jerome Kieffer [jerome.kieffer%x%terre-adelie.org]
On Sun, 02 Sep 2007 02:14:23 +0200
"Peter Burger burger###chemie.uni-hamburg.de" <owner-chemistry**ccl.net> wrote:

> must have been several times..
> 
> I am looking for a program that generates IR spectra, i.e. an ascii file 
> (Lorentz or Gaussian curved)
> > from the output of frequency calculations of quantum chemistry program
> packages or from an ascii file containing frequency/intensity data, 
> respectively.

cclib + gaussSum for example


From owner-chemistry@ccl.net Sun Sep  2 17:57:00 2007
From: "Stephen D. Williams willsd^_^appstate.edu" <owner-chemistry!A!server.ccl.net>
To: CCL
Subject: CCL:G: IR (band) spectrum from calculated frequencies
Message-Id: <-35071-070902171437-24353-CZncSMxwDil3ibb1JSYTmQ!A!server.ccl.net>
X-Original-From: "Stephen D. Williams" <willsd.!A!.appstate.edu>
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Date: Sun, 2 Sep 2007 16:24:59 -0400 (EDT)
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Sent to CCL by: "Stephen D. Williams" [willsd+/-appstate.edu]
Chemcraft does this very nicely... reads gaussian and gamess (and 
others, I think) outputs, displays stick spectra, can apply gaussian or 
lorentzian lineshapes with user settable widths, can scale frequencies, 
has user settable interpolation and frequency range, prints out a table 
of this data that is trivial to copy and paste as ascii into your 
favorite text editor (or probably) spreadsheet.  I've been using it for 
over a year and am quite pleased with it performance and price...  It 
has a 30 day free trial period I think.
Steve Williams


Peter Burger burger###chemie.uni-hamburg.de wrote:


>
>Sent to CCL by: Peter Burger [burger-x-chemie.uni-hamburg.de]
>Hello,
>
>must have been several times..
>
>I am looking for a program that generates IR spectra, i.e. an ascii 
file 
>(Lorentz or Gaussian curved)
>> from the output of frequency calculations of quantum chemistry program
>packages or from an ascii file containing frequency/intensity data, 
>respectively.
>
>Thanks in advance.
>
>Best regards
>
>Peter>
>
>
>