[Biopython] SVDSuperimposer()

George Devaniranjan devaniranjan at gmail.com
Fri Apr 11 15:58:52 UTC 2014


I was wondering if there is a faster way to do the following.


I am minimizing a protein structure and one of the 'measurements" is that
the minimized structure be as close to the starting value as possible.


Currently I use SVDSuperimposer.SVDSuperimposer() to calculate the RMSD
difference.


When I checked the various "energy terms" that are used to evaluate the
structure I find that the bottleneck is
indeed SVDSuperimposer.SVDSuperimposer().


Is there a way to do this more efficiently ?


Thank you



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