What do you want to know? I think I understand these files pretty well
now.
Bob
Einar Coutin wrote:
Well it'll be great if Miguel added some more comments on this I get some
ideas and clues about .cube and surfaces but thats about it, mostly the
links posted there give the information, but the code lacks explanation, i
guess I'm a little rusty on Java (been like 3 years since I programmed on
it), anyways the code could be more helpful though, Anyway thanks I'm
closer
to figuring this out...Maybe using spartan to calculate orbitals would be a
valid possibility then translate it into .cube, but you're right bob,
they're humongous files...
2006/5/22, Einar Coutin <[EMAIL PROTECTED]>:
Yes I am in the developers list too.
Thanks btw...
2006/5/19, Bob Hanson <[EMAIL PROTECTED]>:
> Einar, look in
>
>
<http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/adapter/smarter/CubeReader.java
> >
> and
> <
>
http://svn.sourceforge.net/viewcvs.cgi/jmol/trunk/Jmol/src/org/jmol/viewer/Isosurface.java>
>
>
> It's all explained there nicely by Miguel, and there are several links
> there.
>
> also see
>
> http://astronomy.swin.edu.au/~pbourke/dataformats/cube/
> <http://astronomy.swin.edu.au/%7Epbourke/dataformats/cube/>
> But I think there is wrong information there.
> (coordinates are not in Angstroms even if atom number is positive)
>
> http://www.molpro.net/info/current//doc/manual/node401.html
>
> I'm just now working on this, too, by the way. Later this afternoon
> I'll release modifications that allow reading of any of the orbitals
> in a file, not just the first one.
>
> Are you on the Jmol-developers list? I'm replying to that list as well.
>
> Bob
>
> Einar Coutin wrote:
>
> > Hi again.
> > Can someone please tell me where is the isosurface information
located
> > within the .cube files, i plan on building my own for use as orbitals
> on
> > other molecules as separate files.
> >
> > I checked some .cube files like ch3cl-density.cub.gz and
> > o2h2_1_04.cube.gz ,
> > all i see are 6 fields, frist in continuum and the following 5 with a
> > separatin row each 9 rows.
> > Maybe a tutorial is in order, i'll be glad to contribute.
> > Thank you
> >
>
> --
>
> Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
> Professor of Chemistry, St. Olaf College
> 1520 St. Olaf Ave., Northfield, MN 55057
> mailto:[EMAIL PROTECTED]
> http://www.stolaf.edu/people/hansonr
>
> "Imagination is more important than knowledge." - Albert Einstein
>
>
> -------------------------------------------------------
> Using Tomcat but need to do more? Need to support web services,
> security?
> Get stuff done quickly with pre-integrated technology to make your job
> easier
> Download IBM WebSphere Application Server v.1.0.1 based on Apache
> Geronimo
>
http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
> _______________________________________________
> Jmol-developers mailing list
> [email protected]
> https://lists.sourceforge.net/lists/listinfo/jmol-developers
>
--
Robert M. Hanson, [EMAIL PROTECTED], 507-646-3107
Professor of Chemistry, St. Olaf College
1520 St. Olaf Ave., Northfield, MN 55057
mailto:[EMAIL PROTECTED]
http://www.stolaf.edu/people/hansonr
"Imagination is more important than knowledge." - Albert Einstein
-------------------------------------------------------
Using Tomcat but need to do more? Need to support web services, security?
Get stuff done quickly with pre-integrated technology to make your job easier
Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo
http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
