Hi,<br><br>I am using the VMD DCD reader. <br><br>Using the VMD plugin API would add 3 addiotional source files (hash.c, molfile_plugin.h, vmdplugin.h).<br><br>Does this matter? Should I do this so that we can easily add further vmd supported types in the future?<br>
<br>Roland<br><br><div class="gmail_quote">On Fri, Jul 3, 2009 at 11:59 AM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
roland,<br>
<div class="im"><br>
On Fri, Jul 3, 2009 at 6:44 AM, Roland Schulz<<a href="mailto:roland@utk.edu">roland@utk.edu</a>> wrote:<br>
> Hi,<br>
><br>
> what do you think about adding DCD read support to the tools? Quite a few<br>
> people in our group use the tools but (for a number of reasons) do the<br>
> simulation still with other MD packages. It is inconvenient to have to<br>
> convert the trajectories.<br>
<br>
</div>instead of adopting code to only read .dcd files,<br>
why don't you write an interface to the VMD molfile API?<br>
should be even less work and then you would interface<br>
gromacs to a large number of file formats. also it would<br>
avoid replicating and code (and problems with diverging<br>
developments and missing bugfixes) and also you can add<br>
new file formats or updated readers/writers<br>
on the fly through the dynamic loading of plugins.<br>
<br>
cheers,<br>
axel.<br>
<br>
p.s.: we're also in the process of gradually revising the<br>
molfile API to make it more flexible and powerful and<br>
particularly add support for "out-of-core" processing of<br>
a collection of files (primarily for VMD but not limited to it).<br>
that might be interesting for gromacs tools just as well.<br>
<div class="im"><br>
<br>
><br>
> Is it OK to add code which is under the University of Illinois Open Source<br>
> License? It is GPL compatible so does not cause license conflicts<br>
> (<a href="http://en.wikipedia.org/wiki/University_of_Illinois/NCSA_Open_Source_License" target="_blank">http://en.wikipedia.org/wiki/University_of_Illinois/NCSA_Open_Source_License</a>).<br>
><br>
> Roland<br>
><br>
> --<br>
> ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br>
> 865-241-1537, ORNL PO BOX 2008 MS6309<br>
><br>
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><br>
<br>
<br>
<br>
--<br>
</div>=======================================================================<br>
<font color="#888888">Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu" target="_blank">http://www.cmm.upenn.edu</a><br>
Center for Molecular Modeling -- University of Pennsylvania<br>
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>
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If you make something idiot-proof, the universe creates a better idiot.<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309<br>