[gmx-users] support mmcif format?

Mark Abraham mark.j.abraham at gmail.com
Mon Nov 23 10:58:06 CET 2015


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.


On Mon, Nov 23, 2015 at 8:56 AM Albert <mailmd2011 at gmail.com> wrote:

> Hello:
> I just noticed that the PDB format will be phased out by the wwPDB in
> favor of the mmCIF format since 2016. I am just wondering can we export
> our trajectory into this new mmCIF format? As far as I known, it
> overcome all the weakness of PDB format such as: number of chains,
> number of residues, and number of atoms.
> Thank you very much
> Albert
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