There is a program called XP in the Bruker SHELXTL system that
(amongst many other things) does precisely that (use the ENVI
instruction) taking symmetry equivalents into account. I suggest
that you find the nearest small-molecule crytallographer, maybe
she/he has XP (which has no relation to the much more recent
Microsoft program with the same name).
George
Prof. George M. Sheldrick FRS
Dept. Structural Chemistry,
University of Goettingen,
Tammannstr. 4,
D37077 Goettingen, Germany
Tel. +49-551-39-3021 or -3068
Fax. +49-551-39-2582
On Tue, 24 Jun 2008, harry powell wrote:
> Hi
>
> SHELX should be able to do this if you convert your co-ordinates into the
> appropriate format...
>
> On 24 Jun 2008, at 12:30, Eleanor Dodson wrote:
>
> >It sounds like something the CCDC software might do?
> >
> >Eleanor
> >
> >DISTANG will do it for pdb input
> >
> >
> >
> >Kristof Van Hecke wrote:
> > >Dear all,
> > >
> > >I apologize for the off-topic question.
> > >
> > >I'm looking for some software that is able to read in (small molecule)
> > >structure files (e.g. .pdb, .cif,..)
> > >and subsequently outputs a listing of bond lengths AND 'environment'
> > >distances for each atom within a certain radius.
> > >
> > >Additionally, the listing should allow to construct a distribution diagram
> > >for each atom-atom distance.
> > >
> > >
> > >I already played a bit with Vista en Mercury (CCDC), but to my knowledge
> > >it's not possible to include such 'environment' distances...
> > >
> > >
> > >Thanks a lot
> > >
> > >Kristof
> > >
> > >
> > >--------------------------------------
> > >Kristof Van Hecke, PhD
> > >Biomoleculaire Architectuur
> > >Celestijnenlaan 200 F
> > >B-3001 Heverlee (Leuven)
> > >Tel: +32(0)16327477
> > >--------------------------------------
> > >
> > >
> > >
> > >
> > >
> > >Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm
> > >
> > >
>
> Harry
> --
> Dr Harry Powell, MRC Laboratory of Molecular Biology, MRC Centre, Hills
> Road, Cambridge, CB2 2QH
>
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