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add temperature analysis for cluster member fraction and RMSD #35

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cwalker7 opened this issue Apr 15, 2021 · 0 comments
Open

add temperature analysis for cluster member fraction and RMSD #35

cwalker7 opened this issue Apr 15, 2021 · 0 comments
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enhancement New feature or request

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@cwalker7
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Thinking about how we can use RMSD of the folded cluster as a measure of stability, and it seems like having structures from multiple temperatures in one cluster will lead to lower RMSD whenever there is a higher melting point (there are less disordered structures to discard in the density filtering step, so filtering will also get rid of noisier folded structures). So not really a fair comparison between simulations with different parameters.

Some ideas for features to add to the clustering code:

  1. Compute fraction of the folded cluster structures coming from each temperature (or trajectory file in general) - I already have this mostly working.
  2. Compute RMSD of subset of cluster members corresponding to each temperature - this way we can compare RMSD's with the same thermal noise.
@cwalker7 cwalker7 added the enhancement New feature or request label Apr 15, 2021
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