[gmx-developers] reading non-gromacs trajectory formats and adding of default extension
David van der Spoel
spoel at xray.bmc.uu.se
Thu Nov 26 20:58:52 CET 2009
Michael Banck wrote:
> On Thu, Nov 26, 2009 at 07:36:53AM -0500, Roland Schulz wrote:
>> I just commited the Gromacs support for the VMD molfile plugin API.
> Did you consider maybe using OpenBabel for that? Trajectory support is
> not very great yet, but in the long run, it might make sense to
> centralize file format parsing to a central location.
> However, it has to be said that OpenBabel is licensed under the GPL v2
> only, so a pontential relicense of Gromacs to GPL v3 (I didn't follow
> whether this is on the table) would be problematic. That said, the
> specific trajectory format code could be licensed GPL v2 and later and
> would be reusable.
The gromacs xdr library is LGPL so if someone wants to plug that into
openbabel that is no problem. We do not have plans to move to GPL v3 in
the near future.
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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