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  • Gareth Tribello's avatar
    61e9e629
    Added new functionality for output pdb in analysis · 61e9e629
    Gareth Tribello authored 
    You can now use COLLECT_FRAMES to collect pdb data from the trajectory
and output a pdb file that contains the underlying atomic coordinates
in pdb format even if you are not using the rmsd distance to measure
the dissimilarity matrix for dimensionality reduction.  Also fixed
a number of bugs.
    61e9e629
    History
    Added new functionality for output pdb in analysis
    Gareth Tribello authored 
    You can now use COLLECT_FRAMES to collect pdb data from the trajectory
and output a pdb file that contains the underlying atomic coordinates
in pdb format even if you are not using the rmsd distance to measure
the dissimilarity matrix for dimensionality reduction.  Also fixed
a number of bugs.
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