On Mon, 23 Nov 2015 09:57:55 +0000 Mark Abraham <mark.j.abra...@gmail.com> wrote:
> I think we are unlikely to plan to write mmCIF directly as a > trajectory format, It's hard to see for me why someone would even want to use mmCIF as a trajectory format. The format serves, primarily, the crystallography community to store a single set of coordinates together with a huge amount of meta data, most of which are probably rather irrelevant for trajectories. (For archiving purposes this is of course interesting but no need to write this into every single trajectory, just like the topology is kept separate). I think for the simulation community the mmCIF format should be what the PDB format should always have been: a read-only file format to be converted into a format developers think is best for their particular piece of software. Any future setup program should be able to read mmCIF but several libraries are already available to do exactly that. Cheers, Hannes. -- 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.
