Re: Importing a DCD into Mathematica

From: Axel Kohlmeyer (
Date: Tue Apr 10 2012 - 16:53:26 CDT

On Tue, Apr 10, 2012 at 5:38 PM, Ajasja Ljubetič
<> wrote:
>> Some more information in a way why you need such conversion could trigger
>> more answers
> I would like to calculate some lipid persistence lengths and other order
> parameters, including spin label parameters.
> Of course all this is possible in a tcl/VMD combination, but the nice
> functional features of Mahtematica are absent there. A one-time investment
> into reading the DCD in Mathematica should therefore pay off.

not that i don't see your point (and a reasonable one), but
you _could_ make the same argument for adding those
features to VMD/Tcl.

also, it always pays to do a trip to the Tk/Tcl wiki.
a *lot* of solutions can be found there for pretty
usual and fairly unusual problems.

> Converting the C code is not inherently difficult, just tedious, this is why
> I'm checking that I'm not duplicating someone's existing work.

reading dcds in a portable fashion can become pretty ugly
pretty quickly. what might be an interesting option would be
to write a C interface/import into mathematica for the
VMD plugin interface. that would be less tedious *and*
in addition you would gain compatibility to *all* supported
file formats.


> Best regards,
> Ajasja

Dr. Axel Kohlmeyer
College of Science and Technology
Temple University, Philadelphia PA, USA.

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