[gmx-developers] DCD / Licence

[Roland Schulz]

Hi,

I am using the VMD DCD reader.

Using the VMD plugin API would add 3 addiotional source files (hash.c,
molfile_plugin.h, vmdplugin.h).

Does this matter? Should I do this so that we can easily add further vmd
supported types in the future?

Roland

On Fri, Jul 3, 2009 at 11:59 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu
> wrote:

> roland,
>
> 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.
>
> cheers,
>  axel.
>
> 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
> >
> > _______________________________________________
> > gmx-developers mailing list
> > gmx-developers at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-developers
> > Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-developers-request at gromacs.org.
> >
>
>
>
> --
> =======================================================================
> 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.
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20090703/dca7edf1/attachment.html>