Subject: CCL: Re: Laokoon NMR simulation

From: Jan Radomski <[email-masked]>
Date: Wed, 14 Sep 1994 23:36:39 +0200 (DST)

Dr. Heinz Poehlmann ([email-masked]) at Sep 8, 94 10:42:54 am
wrote:
> Hello everybody,
> 
> we have heared about the program Laokoon Version III, which performs
> NMR spectra simulations on PC's, and want to know where and how to get
> it from.  The authors are Castellano and Bothner-By.
> Any help is appreciated !
> 
> Thanks & Bye,
> Heinz
> 
>  .-------------------------------------------------------------------------.
>  | Dr. Heinz W. Poehlmann                     Regionales Rechenzentrum     |
>  | Manager Applications Department            der Universitaet Stuttgart   |
>  | Computational Chemistry Support            (University Computer Center) |
>  | phone:   (49)-711-685-5992                 Allmandring 30               |
>  | fax:     (49)-711-6787626                  D-70550 Stuttgart            |
>  | e-mail:  [email-masked]    Germany                      |
>  '-------------------------------------------------------------------------'
> 
Heinz,
about 10 years ago I wrote nmr simulation program (up to 7 spins, no symmetry)
based on papers of Castellano and Bothner-By (1963) and J. Pople (1959) and
running on a PC. It was written in Turbo Pascal (then in ver. 3.0), very simple
user interface nothing fancy, some zooming capabilites on simulated spectra,
which one can display on a screen or send to a printer. For sure some work might
be needed to put this code to work.
If you're interested let me know, and I'll try to dig it out of some diskettes.
Regards,
Jan P. Radomski