[gmx-users] support mmcif format?
Hannes.Loeffler at stfc.ac.uk
Mon Nov 23 12:08:32 CET 2015
On Mon, 23 Nov 2015 09:57:55 +0000
Mark Abraham <mark.j.abraham at 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.
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