[gmx-developers] DCD / Licence
roland at utk.edu
Fri Jul 3 18:58:18 CEST 2009
I am using the VMD DCD reader.
Using the VMD plugin API would add 3 addiotional source files (hash.c,
Does this matter? Should I do this so that we can easily add further vmd
supported types in the future?
On Fri, Jul 3, 2009 at 11:59 AM, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu
> 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
> > License? It is GPL compatible so does not cause license conflicts
> > (
> > Roland
> > --
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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
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