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Molecular Modelling really possible with pv-wave? [message #5784]

Thu, 08 February 1996 00:00

Bernd Ihmels
Messages: 3
Registered: January 1996

Junior Member

Hello, you pv-wave / idl gurus!

I tried to do some Molecular Modelling with pv-wave, i.e. to draw a molecule.
When I scanned the libraries of pv-wave, the only routine I found to do some
kind of modelling was molecules.pro. But this works extremly slow and if I
change the numbers of atoms (balls) to a more realistic number (i.e. several
thousands of atoms (normal proteins)), the code immediadly breaks down, even
if I set the ..locals parameter to an approproate number.

So I wonder, if anyone of you ever wrote a program do draw large molecules,
with a fast algorithm, so that you won't have to wait several minutes for just
one image? Or even better, a program, able to turn a molecule ones created, so
that you don't have to create a new image for every new view-angle?

Or is something like that impossible to do with pv-wave?

Any help will be appreciated. Thanks in advance,

Bernd
--

************************************************************ **************
* Bernd Ihmels, Max-Planck-Institut fuer biophysikalische Chemie *
* Biocomputation Group, AG 061 *
* Am Fassberg, 37077 Goettingen *
* Tel: +49+551-201-1762 Fax: +49+551-201-1467 *
* Email: bihmels1@gwdg.de *
************************************************************ **************

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Re: Molecular Modelling really possible with pv-wave? [message #5850 is a reply to message #5784]

Fri, 16 February 1996 00:00

hewat
Messages: 4
Registered: July 1994

Junior Member

Bernd Ihmels <bihmels1@gwdg.de> writes:

> To display large molecules is only a first step on a longer road to get more
> sophisticated graphics of molecules, like displaying densities around a molecule
> or to show two molecules in different colors in one picture. I tink both is
> impossible to do with rasmol. I don't know much about vrml, but I think there's no
> version for SUNSolaris, so it won't run on my SUN-workstation.

There is an excellent VRML viewer for SUN and most other Unix stations on:
http://hyperg.iicm.tu-graz.ac.at/Cvrweb;sk=D4A601A3

There are already several applications of VRML to molecular modelling,
including the features you mention. See eg http://www.ch.ic.ac.uk/VRML/

Alan Hewat, ILL Grenoble, FRANCE (hewat@ill.fr) fax (33) 76.48.39.06
ftp://ftp.ill.fr/pub/dif http://193.49.43.3/dif/3D_crystals.html

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