On Jun 16, 2008, at 10:28 , Michael Sternberg wrote:
> I like the XYZ format for its simplicity and
> flexibility in optionally conveying auxiliary scalars and vectors.
> In Jmol, however, only integers are recognized (as formal charges),
> whereas Rasmol (and, I do believe Xmol) is fine with pretty much any
> float value.
PS: Hmm, I have access to a system still capable of running
Xmol-1.3.1 ;-)
$Header: /g/src/prod/xmol/src/clients/xmol/RCS/xmol.c,v 2.0
1993/05/11 16:43:28 jc Exp $
Still, I did some data archaeology and found already on the net:
XYZ(5MSC) man page:
http://www.ccl.net/chemistry/resources/messages/1996/10/21.005-dir/index.html
Sample file with fractional charges:
http://www.ccl.net/cca/software/SOURCES/FORTRAN/molden/test/reacpth.xyz
(This gets installed in the XMol distribution as: /usr/local/lib/
xmol/examples/reacpth.xyz )
G94-to-XYZ converter in C:
http://web.archive.org/web/20000120031517/www.msc.edu/msc/docs/xmol/v1.3/g94toxyz.c
The format in the output loop is:
fprintf(stdout, "%s\t%f %f %f %f\n", ap->type, ap->x, ap->y, ap->z,
ap->charge);
Regards, Michael
-------------------------------------------------------------------------
Check out the new SourceForge.net Marketplace.
It's the best place to buy or sell services for
just about anything Open Source.
http://sourceforge.net/services/buy/index.php
_______________________________________________
Jmol-developers mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/jmol-developers
