[gmx-developers] DCD / Licence

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Fri Jul 3 17:59:35 CEST 2009


On Fri, Jul 3, 2009 at 6:44 AM, Roland Schulz<roland at utk.edu> wrote:
> Hi,
> what do you think about adding DCD read support to the tools? Quite a few
> people in our group use the tools but (for a number of reasons) do the
> simulation still with other MD packages. It is inconvenient to have to
> convert the trajectories.

instead of adopting code to only read .dcd files,
why don't you write an interface to the VMD molfile API?
should be even less work and then you would interface
gromacs to a large number of file formats. also it would
avoid replicating and code (and problems with diverging
developments and missing bugfixes) and also you can add
new file formats or updated readers/writers
on the fly through the dynamic loading of plugins.


p.s.: we're also in the process of gradually revising the
molfile API to make it more flexible and powerful and
particularly add support for "out-of-core" processing of
a collection of files (primarily for VMD but not limited to it).
that might be interesting for gromacs tools just as well.

> Is it OK to add code which is under the University of Illinois Open Source
> License? It is GPL compatible so does not cause license conflicts
> (http://en.wikipedia.org/wiki/University_of_Illinois/NCSA_Open_Source_License).
> Roland
> --
> ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
> 865-241-1537, ORNL PO BOX 2008 MS6309
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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