Hi all,

I hope you are doing well.

I have a Python script for analyzing specific residue pairs for every frame in a trajectory.

It does so, by using 2 for loops:

For frame in list_frames:

               Set current frame to frame

               For pair in specific_residue_pairs:

                              Do computation

The computation involves defining geometric objects(centroids, axes, planes) and performing calculations with them(distance, angles).

The issue here is that as we move further in list_frames, the computation takes longer and longer. There is a somewhat linear increase in computation time, as illustrated below:

Is there a way to maintain the same computation time for every frame in the trajectory?

Regards,

Shubham Ramgoolam

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