From sci.techniques.xtallography

Newsgroups: sci.techniques.xtallography
Path: daresbury!pegasus.csx.cam.ac.uk!bath.ac.uk!mspmjm
Sender: [email protected] (Verified by Kerberos)
Organization: School of Material Science, University of Bath, UK
Date: Thu, 3 Dec 1998 15:29:49 GMT
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Hi,

Does anyone know of any public domain/shareware software for finding
periodic bond chains in crystal structures.

Thanks in advance

Martin McLoughlin
Dept. of Materials Science
Univ of Bath, UK

From: [email protected]
Newsgroups: sci.techniques.xtallography
Subject: Re: PBC analysis software
Date: Sun, 06 Dec 1998 09:32:32 GMT
Organization: Deja News - The Leader in Internet Discussion


Hi Martin,

To the best of my knowledge, there is only one piece of software for this
purpose. You can contact the author: Dr. Christina Strom; [email protected]

This is a very proffesional tool for finding literaly ALL possible PBCs. The
only bad news is that it is not user friendly at all and you definitely need
authors assistance to get introduced to its operation.

Good luck,

In article <[email protected]>,
  [email protected] wrote:
> Hi,
>
> Does anyone know of any public domain/shareware software for finding
> periodic bond chains in crystal structures.
>
> Thanks in advance
>
> Martin McLoughlin
> Dept. of Materials Science
> Univ of Bath, UK
>
--
Dr. Thomas Kerestedjian,
Geol. Inst., Bulgarian Acad. Sci.‰

From: John Osborn 
Newsgroups: sci.techniques.xtallography
Subject: Re: PBC analysis software
Date: Mon, 07 Dec 1998 10:40:11 +0000
Organization: University of Bradford


[email protected] wrote:
> 
> Hi Martin,
> 
> To the best of my knowledge, there is only one piece of software for this
> purpose. You can contact the author: Dr. Christina Strom; [email protected]
> 
> This is a very proffesional tool for finding literaly ALL possible PBCs. The
> only bad news is that it is not user friendly at all and you definitely need
> authors assistance to get introduced to its operation.

A more user-friendly version of the Hartman-Perdok morphology
calculation with periodic bond chain analysis is implemented in the
latest version of the Cerius2 molecular modelling package (Molecular
Simulations Inc.). However this package is commercial, not public
domain as requested by the original poster.

-- 
    John Osborn
    University of Bradford, UK.