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 On Mon, Nov 23, 2015 at 8:56 AM Albert <mailmd2...@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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.