Subject: simulation/calculation of ir/Raman linewidths

From: Lars Packschies <[email-masked]>
Date: Wed, 27 Jun 2001 17:14:30 +0200

Hi All,

I'm looking for a program (free software if possiple) that is able to
"simulate" ir/raman spectra from wavenumber/intensity data. Lineshape
calculation (Lorentz ?) etc...

Answers will be summarized, of course.

Thanks in advance,

Lars

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             ,H  + Dr. Lars Packschies   ZAIK/RRZK, Robert-Koch-Str.10 +
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 `O-H. |  ,' `H  | Comp.Dpt., Univ. of Cologne   Phn (+49)221-478-7022 |
      `O-H       + [email-masked]   Fax (+49)221-478-5568 +

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From: "Rafael R. Pappalardo" <[email-masked]>
Date: Wed, 27 Jun 2001 20:09:35 +0200 (CEST)

> Answers will be summarized, of course.

I believe that there is such program in the CCL archives. It's called
spectrum or something similar. Let me know if you cannot find it and
I will try to find it myself.

Regards,
	Rafael

-- 
Dr. Rafael R. Pappalardo
Dept. Quimica Fisica, Fac. de Quimica, Univ. de Sevilla. 41012-Sevilla (Spain)
e-mail: [email-masked]

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From: elewars <[email-masked]>
Date: Wed, 27 Jun 2001 14:20:08 -0400

Hello,

I don't know if this will help with a free program, but papers in which IR
spectra are simulated with regard to lineshape are;

H. Lampert, W. Mikemda, and A. Karpfen, J Phys Chem A, 1997, 101, 2254.

P. J. Stephens et al., J Phys Chem, 1994, 98, 11623.

E. Lewars
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Lars Packschies wrote:

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From: Andrew Hoofnagle <[email-masked]>
Date: Wed, 27 Jun 2001 13:15:22 -0700

Greetings-

Does anyone know of freeware or code to calculate a connolly surface for a
macromolecule?  I am also interested in calculating the solvent
accessibility of residues and atoms in the molecule, if anyone has any
information regarding this as well.

Thank for any help,

Andy Hoofnagle

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From: XIAOFENG FRANK DUAN <[email-masked]>
Date: Wed, 27 Jun 2001 14:51:53 -0400

Hi,

If your wavenumber/intensity data are from Gaussian9x or GAMESS calculations,
I have a C program that can read the data from the output files and convert
(Lorentz or Gauss fitting) them to spectrum data files which are ready to be
plotted by graphing programs such as KaleidaGraph.

Frank

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 Xiaofeng Frank Duan, Ph.D         |  Phone: 937-904-8307
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