Re: [Jmol-users] Jmol & P2N file format

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

I like it! Also, in case it is of interest, formal charge is in columns 79
and 80. Never seen that.

Consequently, if you agree we could use:
> 13 - 16        XXXX        Atom name.
> 70 - 73        YYYY        alternative name.
> 77 - 78        2 letters   Element symbol, right-justified
>                             (to correctly display both atom name



> > So, back to the real question: Could Jmol read a second atom name?
> >
> > Answer is yes. Would you like to have the option to read just that second
> > atom name, or do you need both atom names as available data? If the
> former,
> > we'll use a FILTER on the load command for this:
> >
> > load xxx.pdb FILTER "altName"
> > If the latter, we'll read it in as property_name.
>
> Excellent... nothing else to say.
>
>
I guess we could do both. Will set that up now for your inspection.



> If we take as example:
> http://cluster.q4md-forcefieldtools.org/~ucpublic1/javaappletpdb-1.html<http://cluster.q4md-forcefieldtools.org/%7Eucpublic1/javaappletpdb-1.html>
> We will be able to display:
> - Atom names (as usual) &
> - altName
>
> We already have corrected the PDB format generated by R.E.D. IV/R.E.D.
> Server; we will update Ante_R.E.D. 2.0/R.E.D. Server concerning the
> P2N file format very quickly.
>
> thanks for all Bob,
>
> regards, Francois
>
>
>
>
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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