[gmx-users] support mmcif format?

[Albert]

Hi Mark:

thanks a lot for such explanations.

I really looking forward to that Gromacs will one day support exporting 
trajectory to mmCIF format. The current .PDB format really cost plenty 
of problems due to its limitation, especially considering nowadays 
simulations system become bigger and bigger. As far as I know, many 
visualization tools such as Pymol, Chimera, Jmol and so on support mmCIF 
very well. Even in the latest version of Pymol, it uses mmCIF  as 
default format to downloading files from PDB bank server.

Here are more reasons to support mmCIF file:

http://mmcif.wwpdb.org/docs/faqs/pdbx-mmcif-faq-general.html

I wish the developer could pay attention to the evolution of PDBx/mmCIF 
format.

Thank you very much.

Albert

On 11/23/2015 10:57 AM, Mark Abraham wrote:
> Hi,
>
> We've talked about this internally once or twice, but nobody's taken
> action. We should probably add support for reading it. IIRC there's some
> code available already we might import. I think we are unlikely to plan to
> write mmCIF directly as a trajectory format, in that we already have
> preliminary support for writing the TNG format, which is likely technically
> superior in all aspects except interoperability with other tools. TNG's
> available as a stand-alone library, so if there's interest in making
> conversion tools, or such, then there are possibilities... but AFAIK the
> core GROMACS team doesn't need mmCIF, so it's a case of someone who needs
> or wants it to make it happen. We're much more likely to put effort into
> making real use of TNG first.
>
> Mark