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Re: Chemical modelling software

Drew Parsons <dfparsons@ucdavis.edu> writes:

>my name is Drew Parsons, I'm in the queue to become a Debian maintainer and=
> am
>waiting to be processed.  My training has been in theoretical chemistry and
>therefore I'm interested in having the best available chemical modelling
>programs in Debian.  Currently Debian has rasmol, maintained by Randolph
>Chung, which is a fine program, but does not support the particular file
>format I have occasion to use (BIOSYM's .car/.arc format, if you're

You may want to look at babel to convert them to a format that rasmol
can read.

I'm not sure if babel would fit the DFSG either, though it may be
possible to persuade the authors to change to a licence that does. At
http://smog.com/chem/babel/README.txt it says:

             Babel version 1.1 Copyright (C) 1992,1993,1994
                      Pat Walters and Matt Stahl

                        Dolata Research Group
                       Department of Chemistry
                        University of Arizona
                           Tucson, AZ 85721

This software is provided on an "as is" basis, and without warranty of
any  kind, including but not limited to any implied warranty of
merchantability  or fitness for a particular purpose.

In no event shall the authors or the University of Arizona be liable
for any direct, indirect, incidental, special, or consequential damages
arising from use or distribution of this software. The University of Arizona
also shall not be liable for any claim against any user of this program by
any third party.

We don't want any money for Babel (unless of course you insist), but
we would like to know who has a copy so that we can notify people about
updates and bug fixes.

You can register by sending e-mail to babel@mercury.aichem.arizona.edu
and letting us know the following:
        -who you are
        -where you are
        -what platform you're running Babel on
        -which file conversions you commonly use

We are very open to suggestions.  If there's anything you like or
don't  like about the program please let us know.  Also if there are file
formats you would like to see supported let us know.


>There are a couple of other alternatives available, and I'd like to check
>with you at debian-legal to see if one of them fits with Debian's
>free-software guidelines.
>The programs I'm aware of are:
> - xmol (http://www.msc.edu/msc/docs/xmol/ftp.html)
> - viewmol (ftp://ccl.osc.edu/pub/chemistry/software/SOURCES/C/viewmol/)
> - molden (http://www.caos.kun.nl/~schaft/molden/molden.html)

ghemical http://www.uku.fi/~thassine/ghemical/ is available under the
gpl, though I've not used it.


may also provide some useful links. 

Babel may not be ideal however as the above URL links to "bedlam"
which claims: "In common with the various CDS utilities, BEDLAM
handles crystallographic data better than BABEL" I'm not sure if
bedlam is distributed though.

http://www.ccp14.ac.uk/ may also provide some useful links to software.


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