Re: [Jmol-users] Reading PQR & rendering custom objects

[Robert H. <ha...@st...>]

I just sent Vincent a message but will reiterate here:

Jmol reads those DX files just fine. You must read them using the ISOSURFACE
command:

isosurface "xxxx.dx"

Jmol is misreading that "PQR" file because people have "adapted" that format
and this file does not strictly conform to the original definition (which
was column-based). I'll have a fix for that today or tomorrow.

Bob


On Tue, Oct 20, 2009 at 2:04 AM, Vincent Le Guilloux <
vin...@un...> wrote:

>
>
> Angel,
>
> As robert said, I don't thing open DX is the format I use. Even if the
> link provided in the software point to a software seems related of
> IBM's Data explorer. I've tryed to load my own example but jmol failed.
>
> Robert,
>
> Apparently, the radius colmumn is either not read, or not interpreted.
> I've tryed all of your commands, and the result is always the same:
> all my PQR probes have the same (displayed) radius, whatever surface
> or spacefill method set. Note that JMolm seems to consider my probes
> as phosphorus.
>
> I'm gonna send you two files corresponding to both cases.
>
> In any case, thanks you both for your answers.
>
> Vincent
>
>
>
>
>
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900