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Consider using DCD or other formats for trajectories #964

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benmwebb opened this issue Sep 30, 2016 · 0 comments
Open

Consider using DCD or other formats for trajectories #964

benmwebb opened this issue Sep 30, 2016 · 0 comments
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@benmwebb
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RMF trajectories are slow to read in Chimera, and RMF support is unlikely to be added to ChimeraX unless we really really push for it. We can't reasonably use mmCIF files to look at trajectories (since it's a text file, they'd be enormous and probably even slower to use). There are however a number of established formats for MD trajectories, which Chimera has good support for. Since many of these (like DCD) are basically just binary dumps of the coordinates, they are compact and very fast. They are, however, designed for atoms having 3D (xyz) coordinates.

Investigate whether we can adapt a format like DCD to store coordinates of our coarse-grained models (potentially including non-Cartesian data like Bayesian nuisances). This could be used in concert with an mmCIF file (or modified PSF file) to efficiently display trajectories in ChimeraX.

@benmwebb benmwebb self-assigned this Sep 30, 2016
benmwebb added a commit to integrativemodeling/nup84 that referenced this issue May 18, 2017
In an effort to make IMP trajectories available in a
more or less standard binary trajectory format (other than
our own RMF format) add a script to convert the multi-model
PDB trajectories stored here into CHARMM/NAMD DCD files.
Relates salilab/imp#964.
benmwebb added a commit to integrativemodeling/nup84 that referenced this issue May 19, 2017
In an effort to make IMP trajectories available in a
more or less standard binary trajectory format (other than
our own RMF format) add a script to convert the multi-model
PDB trajectories stored here into CHARMM/NAMD DCD files.
Relates salilab/imp#964.
benmwebb added a commit to integrativemodeling/mediator that referenced this issue May 22, 2017
In an effort to make IMP trajectories available in a
more or less standard binary trajectory format (other than
our own RMF format) add a script to convert the set of RMF
files (output from PMI's clustering) stored here into
CHARMM/NAMD DCD files. Relates salilab/imp#964.
benmwebb added a commit to integrativemodeling/exosome that referenced this issue May 22, 2017
In an effort to make IMP trajectories available in a
more or less standard binary trajectory format (other than
our own RMF format) add a script to convert the set of RMF
files (output from PMI's clustering) stored here into
CHARMM/NAMD DCD files. Relates salilab/imp#964.
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