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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:
Compute fraction of the folded cluster structures coming from each temperature (or trajectory file in general) - I already have this mostly working.
Compute RMSD of subset of cluster members corresponding to each temperature - this way we can compare RMSD's with the same thermal noise.
The text was updated successfully, but these errors were encountered:
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:
The text was updated successfully, but these errors were encountered: