[chimerax-users] ChimeraX - XMAS pluggin modification questions

[Moya Clark, I.O. de (Isabel)]

Good morning,

I am a student intern at the Richard Scheltema Laboratory, and I am going to be continuing with the modification of the XMAS bundle submitted to ChimeraX recently.

Right now, we are trying to extend the bundle to be able to extract specific distances between specific amino acids for two different proteins but for a molecular dynamics simulation. Either by loading a trajectory coordinates +  topology files or by using the “morph” command and then “coordset slider”.

So, the idea would be to extract the distances between the alpha carbons, of a set of pre-selected amino acids, in each frame of the simulation. Do you have any suggestions about any modules or methods that I should look into to extract this information in each frame? I saw there is a CooordSets class but I do not know if this would be the right way to go about it.

Kind regards,

Isabel de Moya Clark

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