The ABINIT Users Mailing List ( CLOSED )

[mmikami@rc.m-kagaku.co.jp]

One important thing should have been mentioned:
Why don't we take a look at the Test_v3/t68-t69 (in v.4.1.3) also ?
(I had assumed that the questioner had already checked this ...)
Kindly see also, "prtgeo" (*), which produce *_GEO file that gives us
xyz data (for xmol) etc... the rest may be the questioner's task. ;-)
(*)  http://www.abinit.org/ABINIT/Infos_v4.1/varfil.htm#prtgeo

Regards,
Masayoshi

On 2003.8.25, at 13:38 Asia/Tokyo, mmikami@rc.m-kagaku.co.jp wrote:

> Hello,
>
> At least, Jmol apparently can convert CML to PDB/XYZ.
> http://jmol.sourceforge.net/
>
> In passing, just by googling, the following page might be useful
> as a summary for "various  information sources relating to
> chemical MIME (Multipurpose Internet Mail Extension)".
> http://www.ch.ic.ac.uk/chemime/
>
> From the above information source,
> the page XML-CML page ( http://www.xml-cml.org/ )
> might be useful to catch up such information.
> (kindly see, for example, "downloads" page.
>  Other codes might be helpful, although I have not tried them.)
>
> Regards,
> Masayoshi
>
> On 2003.8.25, at 10:49 Asia/Tokyo, Ichiro Nagano wrote:
>
> > Dear ABINIT users,
> >
> > It may be a trivial thing,
> > I would like to convert CML (Chemical Markup Language) molecular 
> > structure
> > data files to one of XYZ, XSD, CIF, MOL, PDB or MSI format at once, 
> > because
> > I have many CML structure files and almost application programs do not
> > support for CML format.
> >
> > Please show me how to convert, tools or conversion scripts.
> >
> > Thanks for any help.
> >
> > Ichiro Nagano
> >
> > ********************************************************************
> > Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd.
> > 8-1, Sachiura, 1-Chome, Kanazawa-ku, Yokohama, 236-8515, Japan
> > Ichiro Nagano
> > E-mail: <nagano@atrc.mhi.co.jp>
> > TEL: + 81 (45) 775-2437 (EXT 9065)
> > FAX: + 81 (45) 771-3879