- Aug 06, 2015
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Michele Ceriotti authored
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- Jul 07, 2015
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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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- Jul 06, 2015
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Gareth Tribello authored
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- Jul 02, 2015
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Gareth Tribello authored
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Gareth Tribello authored
I have moved mds from the analysis module to a separate dimred module as I think it is best to keep this with the other dimensionality reduction algorithms. It is now default off though
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